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ICSD59959.cif
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ICSD59959.cif
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#(C) 2016 by Fachinformationszentrum Karlsruhe. All rights reserved.
data_59959-ICSD
_database_code_ICSD 59959
_audit_creation_date 2005-10-01
_chemical_name_systematic 'Potassium manganese trifluoride'
_chemical_formula_structural 'K Mn F3'
_chemical_formula_sum 'F3 K1 Mn1'
_chemical_name_structure_type Perovskite-CaTiO3
_exptl_crystal_density_diffrn 3.42
_cell_measurement_temperature 298.
_publ_section_title
;
Electron density and electrostatic potential of K Mn F3: a phase-transition
study
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica, Section B: Structural Science' 2004 60 359 368
ASBSDK
loop_
_publ_author_name
'Ivanov, Y.'
'Nimura, T.'
'Tanaka, K.'
_cell_length_a 4.1869(5)
_cell_length_b 4.1869(5)
_cell_length_c 4.1869(5)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 73.4
_cell_formula_units_Z 1
_symmetry_space_group_name_H-M 'P m -3 m'
_symmetry_Int_Tables_number 221
_refine_ls_R_factor_all 0.0053
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'z, y, -x'
2 'y, x, -z'
3 'x, z, -y'
4 'z, x, -y'
5 'y, z, -x'
6 'x, y, -z'
7 'z, -y, x'
8 'y, -x, z'
9 'x, -z, y'
10 'z, -x, y'
11 'y, -z, x'
12 'x, -y, z'
13 '-z, y, x'
14 '-y, x, z'
15 '-x, z, y'
16 '-z, x, y'
17 '-y, z, x'
18 '-x, y, z'
19 '-z, -y, -x'
20 '-y, -x, -z'
21 '-x, -z, -y'
22 '-z, -x, -y'
23 '-y, -z, -x'
24 '-x, -y, -z'
25 '-z, -y, x'
26 '-y, -x, z'
27 '-x, -z, y'
28 '-z, -x, y'
29 '-y, -z, x'
30 '-x, -y, z'
31 '-z, y, -x'
32 '-y, x, -z'
33 '-x, z, -y'
34 '-z, x, -y'
35 '-y, z, -x'
36 '-x, y, -z'
37 'z, -y, -x'
38 'y, -x, -z'
39 'x, -z, -y'
40 'z, -x, -y'
41 'y, -z, -x'
42 'x, -y, -z'
43 'z, y, x'
44 'y, x, z'
45 'x, z, y'
46 'z, x, y'
47 'y, z, x'
48 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
F1- -1
K1+ 1
Mn2+ 2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
F1 F1- 3 d .5 . . .0231(5) 1. 0
K1 K1+ 1 b .5 .5 .5 .01619(5) 1. 0
Mn1 Mn2+ 1 a . . . .00631(4) 1. 0
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
F1 F1- .0068(2) .0313(3) .0313(3) . . .
#End of TTdata_59959-ICSD