data_CaCuIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   145.74
_cell_angle_beta   145.74
_cell_angle_gamma   49.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuIr
_chemical_formula_sum   'Ca1 Cu1 Ir1'
_cell_volume   54.49
_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
  Ca  Ca0  1  0.0  0.0  0.08  1.0
  Cu  Cu1  1  0.0  0.0  0.06  1.0
  Ir  Ir2  1  0.0  0.0  0.99  1.0

data_CaCuIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   114.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaCuIr
_chemical_formula_sum   'Ca2 Cu2 Ir2'
_cell_volume   108.99
_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
  Ca  Ca0  2  0.08  0.0  0.08  1.0
  Cu  Cu1  2  0.06  0.0  0.06  1.0
  Ir  Ir2  2  0.49  0.5  0.99  1.0

Ca Cu Ir