data_CdIr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   2.88
_cell_length_c   9.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdIr2Se
_chemical_formula_sum   'Cd1 Ir2 Se1'
_cell_volume   67.07
_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
  Cd  Cd0  1  0.0  0.0  0.66  1.0
  Ir  Ir1  1  0.44  0.0  0.08  1.0
  Ir  Ir2  1  0.44  0.0  0.25  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_CdIr2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.88
_cell_length_b   4.99
_cell_length_c   9.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdIr2Se
_chemical_formula_sum   'Cd2 Ir4 Se2'
_cell_volume   134.13
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Cd  Cd0  2  0.0  0.0  0.34  1.0
  Ir  Ir1  2  0.06  0.5  0.75  1.0
  Ir  Ir2  2  0.06  0.5  0.92  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Cd Ir Ir Se
Cd Ir Ir Se 0 0 + + o 0 0 o + o 0 0 + o o 0 3 o o + 1 3 o o o 1 3 + o o 1 2 o o o 