data_CrIr2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91
_cell_length_b   8.91
_cell_length_c   8.91
_cell_angle_alpha   17.44
_cell_angle_beta   17.44
_cell_angle_gamma   17.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrIr2Os
_chemical_formula_sum   'Cr1 Ir2 Os1'
_cell_volume   55.5
_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
  Cr  Cr0  1  0.0  0.0  0.74  1.0
  Ir  Ir1  1  0.0  0.0  0.12  1.0
  Ir  Ir2  1  0.0  0.0  0.55  1.0
  Os  Os3  1  0.0  0.0  0.08  1.0

data_CrIr2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.68
_cell_length_b   2.7
_cell_length_c   8.91
_cell_angle_alpha   90.0
_cell_angle_beta   100.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrIr2Os
_chemical_formula_sum   'Cr2 Ir4 Os2'
_cell_volume   111.0
_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
  Cr  Cr0  2  -0.0  0.0  0.26  1.0
  Ir  Ir1  2  -0.0  0.0  0.88  1.0
  Os  Os2  2  -0.0  0.0  0.92  1.0
  Ir  Ir3  2  -0.0  0.0  0.45  1.0

Cr Ir Ir Os
Cr Ir Ir Os 0 2 o o o 1 3 o o o 