data_MgCd2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   7.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCd2Ir
_chemical_formula_sum   'Mg1 Cd2 Ir1'
_cell_volume   75.01
_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
  Mg  Mg3  1  0.0  0.0  0.15  1.0
  Cd  Cd0  1  0.61  0.61  0.18  1.0
  Cd  Cd1  1  0.0  0.0  0.05  1.0
  Ir  Ir2  1  0.61  0.61  0.78  1.0

data_MgCd2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   7.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgCd2Ir
_chemical_formula_sum   'Mg2 Cd4 Ir2'
_cell_volume   150.02
_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
  Mg  Mg0  2  0.0  0.0  0.15  1.0
  Cd  Cd1  2  0.0  0.0  0.05  1.0
  Cd  Cd2  2  0.11  0.5  0.18  1.0
  Ir  Ir3  2  0.11  0.5  0.78  1.0

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