data_[Ta2Te6Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Te  2.1000  1.4000  1.2933
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3503]
_cell_length_b [7.1340]
_cell_length_c [10.6570]
_cell_angle_alpha [75.3374]
_cell_angle_beta [87.2011]
_cell_angle_gamma [70.2053]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TaTe3Br]
_chemical_formula_sum '[Ta2 Te6 Br2]'
_cell_volume [369.9665]
_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  2  0.1407  0.7902  0.9265  1
  Te  Te1  2  0.0084  0.8105  0.1834  1
  Te  Te2  2  0.2483  0.6755  0.6990  1
  Te  Te3  2  0.3228  0.3342  0.0588  1
  Br  Br4  2  0.1987  0.2261  0.4292  1
]