data_NiOs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   4.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiOs3
_chemical_formula_sum   'Ni2 Os6'
_cell_volume   108.18
_cell_formula_units_Z   2
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  0.12  0.07  1.0
  Ni  Ni1  1  0.7  0.56  0.22  1.0
  Os  Os2  1  0.68  0.88  0.22  1.0
  Os  Os3  1  0.0  0.59  0.22  1.0
  Os  Os4  1  0.38  0.8  0.07  1.0
  Os  Os5  1  0.32  0.88  0.22  1.0
  Os  Os6  1  0.7  0.08  0.07  1.0
  Os  Os7  1  0.02  0.8  0.07  1.0

data_NiOs3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.29
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NiOs3
_chemical_formula_sum   'Ni2 Os6'
_cell_volume   108.18
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.07  0.35  0.22  1.0
  Os  Os1  2  0.07  0.33  0.54  1.0
  Os  Os2  2  0.07  0.65  0.26  1.0
  Os  Os3  2  0.07  0.97  0.54  1.0

Ni Ni Os Os Os Os Os Os
Ni Ni Os Os Os Os Os Os 0 6 - o o 0 2 - - o 0 7 o - o 1 2 o o o 1 7 + o o 1 3 + o o 2 6 o + o 3 7 o o o 4 5 o o o 