data_[Ta4In2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Imm2]
_cell_length_a [3.3634]
_cell_length_b [16.0899]
_cell_length_c [5.8118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Ta2InS4]
_chemical_formula_sum '[Ta4 In2 S8]'
_cell_volume [314.5144]
_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
[
  Ta  Ta0  4  0.0000  0.2496  0.0044  1.0
  In  In1  2  0.0000  0.5000  0.9767  1.0
  S  S2  4  0.0000  0.1535  0.6711  1.0
  S  S3  4  0.0000  0.3469  0.6704  1.0
]