data_[Ca4As4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7987]
_cell_length_b [7.4058]
_cell_length_c [11.4910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8862]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaAsS3]
_chemical_formula_sum '[Ca4 As4 S12]'
_cell_volume [480.2919]
_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
[
  Ca  Ca0  4  0.2848  0.6198  0.2427  1.0
  As  As1  4  0.3515  0.1157  0.4277  1.0
  S  S2  4  0.0911  0.5160  0.7314  1.0
  S  S3  4  0.2181  0.2057  0.5512  1.0
  S  S4  4  0.4215  0.6801  0.5763  1.0
]