data_[Ta8In2Br14]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.9010]
_cell_length_b [14.0549]
_cell_length_c [11.2563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ta4InBr7]
_chemical_formula_sum '[Ta8 In2 Br14]'
_cell_volume [775.3709]
_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  0.1764  0.8419  1
  Ta  Ta1  4  0.0000  0.3106  0.9993  1
  In  In2  2  0.0000  0.5000  0.4969  1
  Br  Br3  4  0.0000  0.1332  0.5936  1
  Br  Br4  4  0.0000  0.3142  0.2340  1
  Br  Br5  4  0.0000  0.3667  0.7844  1
  Br  Br6  2  0.0000  0.0000  0.9316  1
]