data_Cu2IrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   146.21
_cell_angle_beta   130.35
_cell_angle_gamma   61.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2IrSe
_chemical_formula_sum   'Cu2 Ir1 Se1'
_cell_volume   58.27
_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  0.5  0.0  0.03  1.0
  Cu  Cu1  1  0.0  0.0  0.64  1.0
  Ir  Ir2  1  0.5  0.0  0.34  1.0
  Se  Se3  1  0.0  0.0  0.36  1.0

data_Cu2IrSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.35
_cell_length_c   5.18
_cell_angle_alpha   114.82
_cell_angle_beta   106.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2IrSe
_chemical_formula_sum   'Cu2 Ir1 Se1'
_cell_volume   58.27
_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  0.36  0.36  0.36  1.0
  Cu  Cu1  1  0.48  0.97  0.48  1.0
  Ir  Ir2  1  0.17  0.66  0.17  1.0
  Se  Se3  1  0.64  0.64  0.64  1.0

Cu Cu Ir Se
Cu Cu Ir Se 0 3 + o o 0 2 o o o 1 3 o o o 