data_CaInIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   134.97
_cell_angle_beta   134.97
_cell_angle_gamma   65.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaInIr2
_chemical_formula_sum   'Ca1 In1 Ir2'
_cell_volume   73.34
_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  0.0  1.0
  In  In1  1  0.03  0.0  0.23  1.0
  Ir  Ir2  1  0.0  0.0  0.45  1.0
  Ir  Ir3  1  0.0  0.03  0.23  1.0

data_CaInIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   5.3
_cell_angle_alpha   112.51
_cell_angle_beta   112.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaInIr2
_chemical_formula_sum   'Ca1 In1 Ir2'
_cell_volume   73.34
_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  0.0  1.0
  In  In1  1  0.77  0.0  0.8  1.0
  Ir  Ir2  1  0.55  0.0  0.55  1.0
  Ir  Ir3  1  0.8  0.03  0.8  1.0

Ca In Ir Ir
Ca In Ir Ir 0 3 o o o 0 1 o o o 1 3 o o o 1 2 o o o 2 3 o o o 