data_CrIr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.64
_cell_angle_alpha   96.98
_cell_angle_beta   96.98
_cell_angle_gamma   35.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrIr2Se
_chemical_formula_sum   'Cr1 Ir2 Se1'
_cell_volume   60.41
_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  0.97  0.0  0.54  1.0
  Ir  Ir2  1  0.48  0.0  0.06  1.0
  Se  Se3  1  0.23  0.0  0.3  1.0

data_CrIr2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.64
_cell_length_c   4.75
_cell_angle_alpha   96.98
_cell_angle_beta   107.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrIr2Se
_chemical_formula_sum   'Cr1 Ir2 Se1'
_cell_volume   60.41
_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  0.0  0.06  0.48  1.0
  Ir  Ir2  1  0.0  0.54  0.97  1.0
  Se  Se3  1  0.0  0.3  0.23  1.0

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