data_Ca2CdIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   41.73
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CdIr
_chemical_formula_sum   'Ca2 Cd1 Ir1'
_cell_volume   102.99
_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
  Ca  Ca0  1  0.0  0.0  0.17  1.0
  Ca  Ca1  1  0.26  0.0  0.03  1.0
  Cd  Cd2  1  0.0  0.0  0.33  1.0
  Ir  Ir3  1  0.26  0.0  0.87  1.0

data_Ca2CdIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.51
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   110.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CdIr
_chemical_formula_sum   'Ca2 Cd1 Ir1'
_cell_volume   102.99
_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
  Ca  Ca0  1  0.83  0.0  0.83  1.0
  Ca  Ca1  1  0.97  0.26  0.97  1.0
  Cd  Cd2  1  0.67  0.0  0.67  1.0
  Ir  Ir3  1  0.13  0.26  0.13  1.0

Ca Ca Cd Ir
Ca Ca Cd Ir 0 2 o o o 1 3 o o - 