data_NiRuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   144.21
_cell_angle_beta   132.77
_cell_angle_gamma   60.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiRuBr
_chemical_formula_sum   'Ni1 Ru1 Br1'
_cell_volume   42.98
_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  0.37  1.0
  Ru  Ru2  1  0.0  0.0  0.68  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_NiRuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   3.73
_cell_length_c   4.66
_cell_angle_alpha   113.61
_cell_angle_beta   107.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiRuBr
_chemical_formula_sum   'Ni1 Ru1 Br1'
_cell_volume   42.98
_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  0.37  0.37  1.0
  Ru  Ru1  1  0.0  0.68  0.68  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

Ni Ru Br
Ni Ru Br 0 2 o o o 0 1 o o o 1 2 o o + 