data_[Cr4As4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.2486]
_cell_length_b [3.4042]
_cell_length_c [13.8034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CrAsS3]
_chemical_formula_sum '[Cr4 As4 S12]'
_cell_volume [387.6015]
_cell_formula_units_Z [4]
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_occupancy
[
  Cr  Cr0  4  0.1159  0.2500  0.0376  1.0
  As  As1  4  0.0463  0.2500  0.6405  1.0
  S  S2  4  0.0242  0.2500  0.8852  1.0
  S  S3  4  0.1845  0.2500  0.4940  1.0
  S  S4  4  0.2257  0.7500  0.6884  1.0
]