data_Cd2As2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.88
_cell_length_b   8.88
_cell_length_c   8.88
_cell_angle_alpha   157.09
_cell_angle_beta   157.09
_cell_angle_gamma   32.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2As2Ir
_chemical_formula_sum   'Cd2 As2 Ir1'
_cell_volume   105.84
_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  0.99  1.0
  Cd  Cd3  1  0.0  0.0  0.05  1.0
  As  As0  1  0.0  0.76  0.26  1.0
  As  As1  1  0.76  0.0  0.26  1.0
  Ir  Ir4  1  0.0  0.0  0.0  1.0

data_Cd2As2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   8.88
_cell_angle_alpha   90.0
_cell_angle_beta   106.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cd2As2Ir
_chemical_formula_sum   'Cd4 As4 Ir2'
_cell_volume   211.67
_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  0.01  1.0
  Cd  Cd1  2  0.0  0.0  0.95  1.0
  As  As2  4  0.38  0.62  0.5  1.0
  Ir  Ir3  2  0.0  0.0  0.0  1.0

Cd Cd As As Ir
Cd Cd As As Ir 0 4 o o + 1 4 o o o 2 3 - + o 