data_Cu2BiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2BiIr
_chemical_formula_sum   'Cu2 Bi1 Ir1'
_cell_volume   67.63
_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  Cu1  1  0.14  0.0  0.62  1.0
  Cu  Cu2  1  0.14  0.0  0.38  1.0
  Bi  Bi0  1  0.0  0.0  0.5  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

data_Cu2BiIr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.11
_cell_length_b   7.0
_cell_length_c   3.11
_cell_angle_alpha   90.0
_cell_angle_beta   92.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Cu2BiIr
_chemical_formula_sum   'Cu2 Bi1 Ir1'
_cell_volume   67.63
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.14  0.12  0.0  1.0
  Bi  Bi1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.5  0.0  1.0

Cu Cu Bi Ir