data_NiTeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76
_cell_length_b   6.76
_cell_length_c   6.76
_cell_angle_alpha   152.8
_cell_angle_beta   116.91
_cell_angle_gamma   70.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiTeBr2
_chemical_formula_sum   'Ni1 Te1 Br2'
_cell_volume   124.31
_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  Ni2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.0  0.0  0.53  1.0
  Br  Br0  1  0.0  0.53  0.86  1.0
  Br  Br1  1  0.59  0.0  0.68  1.0

data_NiTeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   6.76
_cell_length_c   6.76
_cell_angle_alpha   63.09
_cell_angle_beta   76.4
_cell_angle_gamma   76.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiTeBr2
_chemical_formula_sum   'Ni1 Te1 Br2'
_cell_volume   124.31
_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  0.0  0.0  0.0  1.0
  Te  Te1  1  0.53  0.0  0.47  1.0
  Br  Br2  1  0.09  0.59  0.32  1.0
  Br  Br3  1  0.86  0.0  0.68  1.0

Ni Te Br Br
Ni Te Br Br 0 3 - o - 0 2 o - - 1 2 o o o 1 2 o - - 1 3 - o o 3 3 o + + 