data_[Ba4Ta2In2S12]
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
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0088]
_cell_length_b [7.1319]
_cell_length_c [12.2169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8491]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2TaInS6]
_chemical_formula_sum '[Ba4 Ta2 In2 S12]'
_cell_volume [501.1565]
_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  4  0.2361  0.0611  0.2508  1.0
  Ta  Ta1  2  0.0000  0.0000  0.5000  1.0
  In  In2  2  0.5000  0.0000  0.0000  1.0
  S  S3  4  0.1594  0.2130  0.9640  1.0
  S  S4  4  0.2466  0.6968  0.9630  1.0
  S  S5  4  0.3100  0.0001  0.7396  1.0
]