data_NiOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   4.58
_cell_angle_alpha   134.49
_cell_angle_beta   131.8
_cell_angle_gamma   68.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiOs
_chemical_formula_sum   'Ni2 Os2'
_cell_volume   50.1
_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  0.8  0.97  1.0
  Ni  Ni1  1  0.77  0.07  0.81  1.0
  Os  Os2  1  0.77  0.93  0.93  1.0
  Os  Os3  1  0.0  0.93  0.85  1.0

data_NiOs
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.54
_cell_length_b   3.74
_cell_length_c   4.58
_cell_angle_alpha   114.1
_cell_angle_beta   112.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NiOs
_chemical_formula_sum   'Ni2 Os2'
_cell_volume   50.1
_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  0.13  0.71  0.09  1.0
  Os  Os1  2  0.0  0.46  0.84  1.0

Ni Ni Os Os