data_Ca2InIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   3.64
_cell_length_c   7.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2InIr
_chemical_formula_sum   'Ca2 In1 Ir1'
_cell_volume   97.36
_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  0.73  0.82  0.47  1.0
  Ca  Ca1  1  0.73  0.82  0.24  1.0
  In  In2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.85  1.0

data_Ca2InIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   3.64
_cell_length_c   7.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2InIr
_chemical_formula_sum   'Ca2 In1 Ir1'
_cell_volume   97.36
_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  0.73  0.82  0.24  1.0
  Ca  Ca1  1  0.73  0.82  0.47  1.0
  In  In2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.85  1.0

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