data_CoIrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   5.83
_cell_angle_alpha   93.18
_cell_angle_beta   93.18
_cell_angle_gamma   44.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoIrSe2
_chemical_formula_sum   'Co1 Ir1 Se2'
_cell_volume   85.81
_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  0.49  0.0  0.79  1.0
  Ir  Ir1  1  0.89  0.0  0.36  1.0
  Se  Se2  1  0.47  0.0  0.76  1.0
  Se  Se3  1  0.39  0.0  0.81  1.0

data_CoIrSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   4.59
_cell_length_c   5.83
_cell_angle_alpha   93.18
_cell_angle_beta   90.0
_cell_angle_gamma   112.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoIrSe2
_chemical_formula_sum   'Co1 Ir1 Se2'
_cell_volume   85.81
_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  0.51  0.21  1.0
  Ir  Ir1  1  0.0  0.11  0.64  1.0
  Se  Se2  1  0.0  0.53  0.24  1.0
  Se  Se3  1  0.0  0.61  0.19  1.0

Co Ir Se Se