data_[Ca3Pr6Ir3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pr  1.1300  1.8500  1.0600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2006]
_cell_length_b [4.2006]
_cell_length_c [28.4349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaPr2Ir]
_chemical_formula_sum '[Ca3 Pr6 Ir3]'
_cell_volume [434.5173]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.4985  1.0
  Pr  Pr1  3  0.0000  0.0000  0.7203  1.0
  Pr  Pr2  3  0.0000  0.0000  0.9473  1.0
  Ir  Ir3  3  0.0000  0.0000  0.3339  1.0
]