data_[Cs6Ca2Bi4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ca  1.0000  1.8000  1.1400
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2694]
_cell_length_b [12.5892]
_cell_length_c [8.4484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3Ca(BiS3)2]
_chemical_formula_sum '[Cs6 Ca2 Bi4 S12]'
_cell_volume [740.7156]
_cell_formula_units_Z [2]
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
[
  Cs  Cs0  4  0.0000  0.1651  0.5000  1.0
  Cs  Cs1  2  0.0000  0.5000  0.5000  1.0
  Ca  Ca2  2  0.0000  0.0000  0.0000  1.0
  Bi  Bi3  4  0.0000  0.3333  0.0000  1.0
  S  S4  8  0.2315  0.1690  0.1874  1.0
  S  S5  4  0.2245  0.5000  0.1861  1.0
]