data_[Ba16P4Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  P  2.1900  1.0000  0.5500
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.7653]
_cell_length_b [8.8586]
_cell_length_c [7.7450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8P2Ir]
_chemical_formula_sum '[Ba16 P4 Ir2]'
_cell_volume [1081.2991]
_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
[
  Ba  Ba0  8  0.1226  0.2325  0.9214  1
  Ba  Ba1  4  0.1138  0.0000  0.4187  1
  Ba  Ba2  4  0.1247  0.5000  0.3973  1
  P  P3  4  0.2453  0.5000  0.1732  1
  Ir  Ir4  2  0.0000  0.0000  0.0000  1
]