data_CuIr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   149.4
_cell_angle_beta   131.74
_cell_angle_gamma   58.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuIr2Se
_chemical_formula_sum   'Cu1 Ir2 Se1'
_cell_volume   60.82
_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  0.08  1.0
  Ir  Ir1  1  0.44  0.0  0.16  1.0
  Ir  Ir2  1  0.0  0.0  0.49  1.0
  Se  Se3  1  0.44  0.0  0.54  1.0

data_CuIr2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.45
_cell_length_c   5.44
_cell_angle_alpha   114.13
_cell_angle_beta   105.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuIr2Se
_chemical_formula_sum   'Cu1 Ir2 Se1'
_cell_volume   60.82
_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  0.92  0.92  0.92  1.0
  Ir  Ir1  1  0.28  0.84  0.28  1.0
  Ir  Ir2  1  0.51  0.51  0.51  1.0
  Se  Se3  1  0.9  0.46  0.9  1.0

Cu Ir Ir Se