data_Fe2NiOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   4.43
_cell_angle_alpha   131.83
_cell_angle_beta   131.83
_cell_angle_gamma   70.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2NiOs
_chemical_formula_sum   'Fe2 Ni1 Os1'
_cell_volume   47.23
_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
  Fe  Fe0  1  0.0  0.81  0.81  1.0
  Fe  Fe1  1  0.81  0.0  0.81  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.0  0.62  1.0

data_Fe2NiOs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   4.43
_cell_angle_alpha   90.0
_cell_angle_beta   125.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe2NiOs
_chemical_formula_sum   'Fe4 Ni2 Os2'
_cell_volume   94.46
_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
  Fe  Fe0  4  0.1  0.1  0.0  1.0
  Ni  Ni1  2  0.0  0.0  0.0  1.0
  Os  Os2  2  0.0  0.0  0.62  1.0

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