data_NbNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   147.01
_cell_angle_beta   128.16
_cell_angle_gamma   62.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi2Br
_chemical_formula_sum   'Nb1 Ni2 Br1'
_cell_volume   57.32
_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
  Nb  Nb1  1  0.0  0.0  0.38  1.0
  Ni  Ni2  1  0.46  0.0  0.12  1.0
  Ni  Ni3  1  0.0  0.24  0.26  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_NbNi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.49
_cell_length_c   5.13
_cell_angle_alpha   115.92
_cell_angle_beta   106.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi2Br
_chemical_formula_sum   'Nb1 Ni2 Br1'
_cell_volume   57.32
_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
  Nb  Nb0  1  0.62  0.62  0.62  1.0
  Ni  Ni1  1  0.33  0.88  0.33  1.0
  Ni  Ni2  1  0.74  0.99  0.99  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Nb Ni Ni Br
Nb Ni Ni Br 0 2 o o o 0 1 - o o 0 3 o o o 1 3 o o o 1 2 o o o 2 3 o o o 