data_[Ni4Te8Br4]
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 [C2/m]
_cell_length_a [6.9449]
_cell_length_b [11.7404]
_cell_length_c [5.1619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8693]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NiTe2Br]
_chemical_formula_sum '[Ni4 Te8 Br4]'
_cell_volume [420.6563]
_cell_formula_units_Z [4]
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  4  0.0000  0.1705  0.0000  1
  Te  Te1  8  0.1965  0.3154  0.2751  1
  Br  Br2  4  0.1703  0.0000  0.2257  1
]