data_Co2IrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   145.56
_cell_angle_beta   128.02
_cell_angle_gamma   63.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2IrSe
_chemical_formula_sum   'Co2 Ir1 Se1'
_cell_volume   53.62
_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
  Co  Co0  1  0.0  0.17  0.29  1.0
  Co  Co1  1  0.47  0.0  0.92  1.0
  Ir  Ir2  1  0.0  0.0  0.21  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Co2IrSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.34
_cell_length_c   4.96
_cell_angle_alpha   115.99
_cell_angle_beta   107.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2IrSe
_chemical_formula_sum   'Co2 Ir1 Se1'
_cell_volume   53.62
_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
  Co  Co0  1  0.55  0.08  0.55  1.0
  Co  Co1  1  0.71  0.88  0.88  1.0
  Ir  Ir2  1  0.79  0.79  0.79  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Co Co Ir Se
Co Co Ir Se 0 2 o o o 0 1 - o - 0 3 o o o 1 3 + o + 1 2 + o + 2 3 o o o 