data_[Ca6Pa4Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pa  1.5000  1.8000  1.0400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9533]
_cell_length_b [3.9438]
_cell_length_c [9.6266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3468]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3(PaIr2)2]
_chemical_formula_sum '[Ca6 Pa4 Ir8]'
_cell_volume [444.9458]
_cell_formula_units_Z [2]
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  4  0.1224  0.5000  0.3794  1
  Ca  Ca1  2  0.0000  0.0000  0.0000  1
  Pa  Pa2  4  0.1784  0.5000  0.7817  1
  Ir  Ir3  4  0.0860  0.0000  0.6097  1
  Ir  Ir4  4  0.1958  0.5000  0.0792  1
]