data_[Ba4Ca4Zn4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1052]
_cell_length_b [13.7683]
_cell_length_c [10.7073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaCaZnS3]
_chemical_formula_sum '[Ba4 Ca4 Zn4 S12]'
_cell_volume [605.1923]
_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
[
  Ba  Ba0  4  0.0000  0.2516  0.2500  1.0
  Ca  Ca1  4  0.0000  0.0000  0.0000  1.0
  Zn  Zn2  4  0.0000  0.4671  0.7500  1.0
  S  S3  8  0.0000  0.3681  0.5739  1.0
  S  S4  4  0.0000  0.0672  0.7500  1.0
]