data_CoIr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   147.75
_cell_angle_beta   129.73
_cell_angle_gamma   61.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoIr2Se
_chemical_formula_sum   'Co1 Ir2 Se1'
_cell_volume   57.89
_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  0.0  0.56  1.0
  Ir  Ir1  1  0.0  0.22  0.47  1.0
  Ir  Ir2  1  0.0  0.0  0.44  1.0
  Se  Se3  1  0.0  0.22  0.02  1.0

data_CoIr2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.44
_cell_length_c   5.22
_cell_angle_alpha   115.14
_cell_angle_beta   106.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoIr2Se
_chemical_formula_sum   'Co1 Ir2 Se1'
_cell_volume   57.89
_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  0.44  0.44  0.44  1.0
  Ir  Ir1  1  0.53  0.75  0.75  1.0
  Ir  Ir2  1  0.56  0.56  0.56  1.0
  Se  Se3  1  0.98  0.2  0.2  1.0

Co Ir Ir Se