data_[Ta3Se1Br7]
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 [P3m1]
_cell_length_a [7.1866]
_cell_length_b [7.1866]
_cell_length_c [7.0396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ta3SeBr7]
_chemical_formula_sum '[Ta3 Se1 Br7]'
_cell_volume [314.8673]
_cell_formula_units_Z [1]
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  3  0.1345  0.2691  0.2220  1.0
  Se  Se1  1  0.0000  0.0000  0.4940  1.0
  Br  Br2  3  0.3344  0.1672  0.9782  1.0
  Br  Br3  3  0.5011  0.4989  0.4224  1.0
  Br  Br4  1  0.3333  0.6667  0.0229  1.0
]