data_[Ba2Ta2Cu2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ta  1.5000  1.4500  0.8200
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.5459]
_cell_length_b [7.2912]
_cell_length_c [9.4341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3354]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaTaCuS4]
_chemical_formula_sum '[Ba2 Ta2 Cu2 S8]'
_cell_volume [366.0770]
_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
[
  Ba  Ba0  2  0.1785  0.2500  0.8364  1.0
  Ta  Ta1  2  0.1531  0.2500  0.2826  1.0
  Cu  Cu2  2  0.3489  0.7500  0.7186  1.0
  S  S3  4  0.3903  0.5049  0.2760  1.0
  S  S4  2  0.0010  0.2500  0.4820  1.0
  S  S5  2  0.1930  0.7500  0.9263  1.0
]