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rhomb_1170.cif
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rhomb_1170.cif
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#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_SnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.6999199
_cell_length_b 3.69991990401
_cell_length_c 6.97795855
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999999964
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnS2
_chemical_formula_sum 'Sn1 S2'
_cell_volume 82.7263116646
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
S S1 1 0.333333 0.666667 0.211787 0 . 1
S S2 1 0.666667 0.333333 0.788213 0 . 1
Sn Sn3 1 0.000000 0.000000 0.000000 0 . 1