data_Fe2OsCl
_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   131.82
_cell_angle_beta   131.82
_cell_angle_gamma   70.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2OsCl
_chemical_formula_sum   'Fe2 Os1 Cl1'
_cell_volume   56.95
_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  Fe1  1  0.92  0.0  0.92  1.0
  Fe  Fe2  1  0.0  0.92  0.92  1.0
  Os  Os3  1  0.0  0.0  0.85  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Fe2OsCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   4.71
_cell_angle_alpha   90.0
_cell_angle_beta   125.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe2OsCl
_chemical_formula_sum   'Fe4 Os2 Cl2'
_cell_volume   113.9
_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  0.04  0.04  1.0  1.0
  Os  Os1  2  0.15  0.0  0.15  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

Fe Fe Os Cl
Fe Fe Os Cl 0 3 + o + 0 2 + o o 1 3 o + + 1 2 o + o 2 3 o o + 