data_NiMo2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   131.73
_cell_angle_beta   131.73
_cell_angle_gamma   70.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiMo2Os
_chemical_formula_sum   'Ni1 Mo2 Os1'
_cell_volume   56.98
_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  Ni2  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.0  0.93  0.92  1.0
  Mo  Mo1  1  0.93  0.0  0.92  1.0
  Os  Os3  1  0.0  0.0  0.84  1.0

data_NiMo2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   4.71
_cell_angle_alpha   90.0
_cell_angle_beta   125.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiMo2Os
_chemical_formula_sum   'Ni2 Mo4 Os2'
_cell_volume   113.97
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Mo  Mo1  4  0.04  0.04  0.0  1.0
  Os  Os2  2  0.16  0.0  0.16  1.0

Ni Mo Mo Os