data_Fe2POs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.63
_cell_length_b   2.63
_cell_length_c   7.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2POs
_chemical_formula_sum   'Fe2 P1 Os1'
_cell_volume   49.82
_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  0.44  0.0  0.76  1.0
  Fe  Fe1  1  0.44  0.0  0.07  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.0  0.0  0.91  1.0

data_Fe2POs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.63
_cell_length_b   2.63
_cell_length_c   7.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2POs
_chemical_formula_sum   'Fe2 P1 Os1'
_cell_volume   49.82
_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  0.44  0.0  0.07  1.0
  Fe  Fe1  1  0.44  0.0  0.76  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.0  0.91  1.0

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