data_[Ca1In2Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [3.3066]
_cell_length_b [4.6998]
_cell_length_c [5.8850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0959]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaIn2Ir]
_chemical_formula_sum '[Ca1 In2 Ir1]'
_cell_volume [89.0759]
_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  0.0000  0.5000  0.5000  1
  In  In1  2  0.3685  0.0000  0.2248  1
  Ir  Ir2  1  0.5000  0.5000  0.0000  1
]