data_CuSb2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   136.74
_cell_angle_beta   136.74
_cell_angle_gamma   62.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSb2Ir
_chemical_formula_sum   'Cu1 Sb2 Ir1'
_cell_volume   75.47
_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
  Sb  Sb2  1  0.0  0.0  0.66  1.0
  Sb  Sb3  1  0.0  0.01  0.33  1.0
  Ir  Ir1  1  0.01  0.0  0.33  1.0

data_CuSb2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   121.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuSb2Ir
_chemical_formula_sum   'Cu2 Sb4 Ir2'
_cell_volume   150.93
_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
  Sb  Sb1  2  0.18  0.5  0.68  1.0
  Sb  Sb2  2  0.34  0.0  0.34  1.0
  Ir  Ir3  2  0.18  0.5  0.68  1.0

Cu Sb Sb Ir
Cu Sb Sb Ir 0 2 o o o 0 1 o o - 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 