data_Ni2SbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   4.44
_cell_length_c   4.26
_cell_angle_alpha   90.0
_cell_angle_beta   105.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2SbBr
_chemical_formula_sum   'Ni2 Sb1 Br1'
_cell_volume   74.77
_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  Ni1  1  0.02  0.22  0.02  1.0
  Ni  Ni2  1  0.9  0.0  0.1  1.0
  Sb  Sb3  1  0.02  0.22  0.45  1.0
  Br  Br0  1  0.34  0.0  0.67  1.0

data_Ni2SbBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.26
_cell_length_c   4.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2SbBr
_chemical_formula_sum   'Ni2 Sb1 Br1'
_cell_volume   74.77
_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  0.1  0.9  0.0  1.0
  Ni  Ni1  1  0.98  0.98  0.78  1.0
  Sb  Sb2  1  0.98  0.55  0.78  1.0
  Br  Br3  1  0.66  0.33  0.0  1.0

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