data_NiOsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   4.84
_cell_angle_alpha   98.72
_cell_angle_beta   98.72
_cell_angle_gamma   33.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiOsBr2
_chemical_formula_sum   'Ni1 Os1 Br2'
_cell_volume   76.7
_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
  Os  Os3  1  0.74  0.0  0.39  1.0
  Br  Br0  1  0.8  0.0  0.75  1.0
  Br  Br1  1  0.68  0.0  0.03  1.0

data_NiOsBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.84
_cell_length_c   5.36
_cell_angle_alpha   98.72
_cell_angle_beta   106.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiOsBr2
_chemical_formula_sum   'Ni1 Os1 Br2'
_cell_volume   76.7
_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
  Os  Os1  1  0.0  0.39  0.74  1.0
  Br  Br2  1  0.0  0.03  0.68  1.0
  Br  Br3  1  0.0  0.75  0.8  1.0

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