data_CdAs2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   115.6
_cell_angle_beta   115.6
_cell_angle_gamma   97.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdAs2Ir
_chemical_formula_sum   'Cd1 As2 Ir1'
_cell_volume   71.4
_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  Cd2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.44  0.5  1.0
  As  As1  1  0.44  0.0  0.5  1.0
  Ir  Ir3  1  0.0  0.0  0.01  1.0

data_CdAs2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.01
_cell_length_b   6.89
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   131.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdAs2Ir
_chemical_formula_sum   'Cd2 As4 Ir2'
_cell_volume   142.81
_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  0.0  1.0
  As  As1  4  0.22  0.28  0.5  1.0
  Ir  Ir2  2  0.49  0.5  0.99  1.0

Cd As As Ir
Cd As As Ir 0 3 o o o 0 1 o - - 0 1 o o o 0 2 o o o 0 2 - o - 1 3 o + + 1 3 o o o 2 3 o o o 2 3 + o + 