data_CrIrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   4.66
_cell_length_c   4.48
_cell_angle_alpha   67.72
_cell_angle_beta   57.8
_cell_angle_gamma   54.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrIrSe2
_chemical_formula_sum   'Cr1 Ir1 Se2'
_cell_volume   72.99
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.82  0.49  0.72  1.0
  Se  Se2  1  0.82  0.74  0.86  1.0
  Se  Se3  1  0.0  0.74  0.86  1.0

data_CrIrSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.66
_cell_angle_alpha   112.28
_cell_angle_beta   112.28
_cell_angle_gamma   102.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrIrSe2
_chemical_formula_sum   'Cr1 Ir1 Se2'
_cell_volume   72.99
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.98  0.51  0.7  1.0
  Se  Se2  1  0.4  0.26  0.26  1.0
  Se  Se3  1  0.58  0.26  0.44  1.0

Cr Ir Se Se