data_NiOsBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   3.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiOsBr
_chemical_formula_sum   'Ni1 Os1 Br1'
_cell_volume   46.17
_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  0.0  0.0  0.98  1.0
  Os  Os2  1  0.07  0.19  0.26  1.0
  Br  Br0  1  1.0  0.39  0.0  1.0

data_NiOsBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.13
_cell_length_c   4.13
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiOsBr
_chemical_formula_sum   'Ni1 Os1 Br1'
_cell_volume   46.17
_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  0.98  0.0  0.0  1.0
  Os  Os1  1  0.26  0.07  0.19  1.0
  Br  Br2  1  0.0  1.0  0.39  1.0

Ni Os Br
Ni Os Br 0 1 o o + 1 2 - o o 