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PF_sd_1704003.cif
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PF_sd_1704003.cif
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##CIF_1.1
data_sm_global
#Used dictionaries
loop_
_audit_conform_dict_name
_audit_conform_dict_version
_audit_conform_dict_location
cif_core.dic 2.4.2 .
cif_pd.dic 1.0.1 .
cif_sm.dic 0.1 'redaktion.landolt-boernstein(at)springer.com'
#About this content and reference
_sm_credits_copyright
;PAULING FILE Multinaries Edition - 2012. SpringerMaterials Release 2014.
http://www.paulingfile.com
Unique LPF ID Number SD1704003
Project Coordinator: Shuichi Iwata
Section-Editors: Karin Cenzual (Crystal Structures), Hiroaki Okamoto (Phase
Diagrams), Fritz Hulliger (Physical Properties)
(c) Springer & Material Phases Data System (MPDS), Switzerland & National
Institute for Materials Science (NIMS), Japan 2014.
(Data generated pre-2002: (c) Springer & MPDS & NIMS;
post-2001: (c) Springer & MPDS)
All Rights Reserved. Version 2014.06.
;
_audit_creation_method
;This data have been compiled from the crystallographic datasheet for
"Rb2MnF6 Crystal Structure"
taken from SpringerMaterials (sm_isp_sd_1704003).
;
_publ_section_references
;Bode H., Wendt W.: <i>Über die Struktur von Hexafluoromanganaten(IV)</i>. Zeitschrift für Anorganische und Allgemeine Chemie <b>269</b> (1952) 165-172 (in German).
;
#Phase classification
_sm_phase_labels 'Rb2MnF6 hex'
_chemical_name_mineral ''
_sm_chemical_compound_class 'fluoride'
_sm_phase_prototype 'Rb2 MnF6 '
_sm_pearson_symbol 'hP18'
_symmetry_Int_Tables_number 186
_sm_sample_details
;powder (determination of cell and structural parameters)
;
_sm_measurement_details
;Debye-Scherrer film (determination of cell and structural parameters),
X-rays, Cu Kα (determination of cell and structural parameters)
;
_sm_interpretation_details
;complete structure determined,
trial-and-error
;
data_sm_isp_SD1704003-standardized_unitcell
#Cell Parameters
_cell_length_a 5.855
_cell_length_b 5.855
_cell_length_c 9.503
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 0.616
_sm_length_ratio_ca 1.623
_cell_volume 282.1
_symmetry_space_group_name_H-M 'P63mc'
_symmetry_Int_Tables_number 186
_cell_formula_units_Z 2
_sm_cell_transformation
;origin shift 0 0 0.605
;
#Atom Coordinates
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_Wyckoff_symbol
_sm_site_symmetry
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_sm_coordination_number
_sm_atomic_environment_type
F2 'F' .6c ..m. 0.528 0.472 0.04 1 1 'single atom, Mn'
F1 'F' .6c ..m. 0.805 0.195 0.25 1 1 'single atom, Mn'
Rb1 'Rb' .2b .3m. 0.333333333333333 0.666666666666667 0.29 1 12 'anticuboctahedron, F<sub>12</sub>'
Mn 'Mn' .2b .3m. 0.333333333333333 0.666666666666667 0.645 1 6 'octahedron, F<sub>6</sub>'
Rb2 'Rb' .2a .3m. 0 0 0 1 12 'cuboctahedron, F<sub>12</sub>'
_sm_atom_site_transformation
;origin shift 0 0 0.605
;
data_sm_isp_SD1704003-published_cell
#Cell Parameters
_cell_length_a 5.855
_cell_length_b 5.855
_cell_length_c 9.503
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 0.616
_sm_length_ratio_ca 1.623
_cell_volume 282.13
_symmetry_space_group_name_H-M 'P63mc'
_symmetry_Int_Tables_number 186
_cell_formula_units_Z 2
#Atom Coordinates
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_Wyckoff_symbol
_sm_site_symmetry
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_sm_coordination_number
_sm_atomic_environment_type
Mn 'Mn' .2b .3m. 0.333333333333333 0.666666666666667 0.25 1 ? '?'
Rb1 'Rb' .2b .3m. 0.333333333333333 0.666666666666667 0.895 1 ? '?'
Rb2 'Rb' .2a .3m. 0 0 0.605 1 ? '?'
F1 'F' .6c ..m. 0.195 -0.195 0.355 1 ? '?'
F2 'F' .6c ..m. 0.472 -0.472 0.145 1 ? '?'
data_sm_isp_SD1704003-niggli_reduced_cell
#Cell Parameters
_cell_length_a 5.855
_cell_length_b 5.855
_cell_length_c 9.503
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 0.616
_sm_length_ratio_ca 1.623
_cell_volume 282.13
_symmetry_space_group_name_H-M ''
_symmetry_Int_Tables_number ?
_cell_formula_units_Z 2
#Atom Coordinates
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_Wyckoff_symbol
_sm_site_symmetry
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_sm_coordination_number
_sm_atomic_environment_type
? ? ? ? ? ? ? ? ? ?
data_sm_isp_SD1704003-powder_pattern
#Powder Pattern
#Note: Powder patterns are provided using custom cif-fields!
loop_
_sm_powderpattern_unit_published_line
_sm_powderpattern_value_published_line
_sm_powderpattern_unit_computed_line
_sm_powderpattern_value_computed_line
_sm_powderpattern_intensity
_sm_powderpattern_miller_indices_h
_sm_powderpattern_miller_indices_k
_sm_powderpattern_miller_indices_l
_sm_powderpattern_radiation
_sm_powderpattern_remark
'sin<sup>2</sup>(θ)' 26.3 'd' 0.4754 89 0 0 2 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 29.6 'd' 0.4481 132 1 0 1 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 49.4 'd' 0.3469 640 1 0 2 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 69.6 'd' 0.2922 490 1 1 0 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 82.2 'd' 0.2689 375 1 0 3 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 92.4 'd' 0.2536 20 2 0 0 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 99.1 'd' 0.2449 207 2 0 1 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 105.0 'd' 0.2379 190 0 0 4 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 118.5 'd' 0.2239 810 2 0 2 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 127.8 'd' 0.2156 115 1 0 4 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 151.4 'd' 0.1981 320 2 0 3 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 161.6 'd' 0.1918 38 2 1 0 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 167.3 'd' 0.1885 38 2 1 1 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 174.4 'd' 0.1846 94 1 1 4 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 186.8 'd' 0.1784 240 1 0 5 'Cu Kα' 'intensity includes next line(s)'
'sin<sup>2</sup>(θ)' 188.0 'd' 0.1778 2 1 2 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 196.4 'd' 0.1740 20 2 0 4 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 207.5 'd' 0.1692 95 3 0 0 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 212.5 'd' 0.1672 20 3 0 1 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 219.9 'd' 0.1644 130 2 1 3 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 233.6 'd' 0.1595 26 3 0 2 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 236.9 'd' 0.1584 10 0 0 6 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 256.1 'd' 0.1523 170 2 0 5 'Cu Kα' 'intensity includes next line(s)'
'sin<sup>2</sup>(θ)' 258.6 'd' 0.1516 1 0 6 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 265.5 'd' 0.1496 150 3 0 3 'Cu Kα' 'intensity includes next line(s)'
'sin<sup>2</sup>(θ)' 266.0 'd' 0.1495 2 1 4 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 275.6 'd' 0.1468 190 2 2 0 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 303.0 'd' 0.1401 130 2 2 2 'Cu Kα' 'intensity includes next line(s)'
'sin<sup>2</sup>(θ)' 303.8 'd' 0.1399 1 1 6 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 305.5 'd' 0.1395 3 1 1 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 311.1 'd' 0.1382 38 3 0 4 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 323.3 'd' 0.1356 225 2 1 5 'Cu Kα' 'intensity includes next line(s)'
'sin<sup>2</sup>(θ)' 325.7 'd' 0.1351 3 1 2 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 328.3 'd' 0.1345 2 0 6 'Cu Kα' ''
'sin<sup>2</sup>(θ)' 343.8 'd' 0.1315 38 1 0 7 'Cu Kα' ''