data_CuIr2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   132.03
_cell_angle_beta   132.03
_cell_angle_gamma   70.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuIr2Os
_chemical_formula_sum   'Cu1 Ir2 Os1'
_cell_volume   55.7
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.91  0.0  0.92  1.0
  Ir  Ir2  1  0.0  0.91  0.92  1.0
  Os  Os3  1  0.0  0.0  0.84  1.0

data_CuIr2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   4.69
_cell_angle_alpha   90.0
_cell_angle_beta   125.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuIr2Os
_chemical_formula_sum   'Cu2 Ir4 Os2'
_cell_volume   111.4
_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
  Cu  Cu0  2  0.0  0.0  0.0  1.0
  Ir  Ir1  4  0.04  0.05  0.99  1.0
  Os  Os2  2  0.16  0.0  0.16  1.0

Cu Ir Ir Os
Cu Ir Ir Os 0 1 - o - 0 2 o - - 0 3 o o - 1 3 + o o 2 3 o + o 