data_[Ni1Te6Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  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 [4.4268]
_cell_length_b [7.6545]
_cell_length_c [9.1819]
_cell_angle_alpha [82.8524]
_cell_angle_beta [87.4950]
_cell_angle_gamma [76.8073]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ni(Te3Br)2]
_chemical_formula_sum '[Ni1 Te6 Br2]'
_cell_volume [300.5197]
_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
[
  Ni  Ni0  1  0.0000  0.0000  0.0000  1
  Te  Te1  2  0.1392  0.4747  0.8334  1
  Te  Te2  2  0.1846  0.7821  0.2268  1
  Te  Te3  2  0.2444  0.1417  0.4993  1
  Br  Br4  2  0.3881  0.8402  0.8586  1
]