data_[Ta6Se2Br14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.4529]
_cell_length_b [7.1878]
_cell_length_c [9.2886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.6059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ta3SeBr7]
_chemical_formula_sum '[Ta6 Se2 Br14]'
_cell_volume [631.2157]
_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  0.4448  0.2018  0.6114  1.0
  Ta  Ta1  2  0.1468  0.5000  0.6119  1.0
  Se  Se2  2  0.1439  0.5000  0.8833  1.0
  Br  Br3  4  0.3585  0.2480  0.8113  1.0
  Br  Br4  4  0.4778  0.2504  0.3681  1.0
  Br  Br5  2  0.1103  0.0000  0.8112  1.0
  Br  Br6  2  0.2268  0.0000  0.3673  1.0
  Br  Br7  2  0.2491  0.5000  0.4133  1.0
]