data_[Ba4Ca4Cu4S12]
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
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0598]
_cell_length_b [13.3425]
_cell_length_c [10.6408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaCaCuS3]
_chemical_formula_sum '[Ba4 Ca4 Cu4 S12]'
_cell_volume [576.3873]
_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  0.2541  0.7500  1.0
  Ca  Ca1  4  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  4  0.0000  0.4673  0.2500  1.0
  S  S3  8  0.0000  0.3636  0.0736  1.0
  S  S4  4  0.0000  0.0574  0.2500  1.0
]