data_[Ba12P6H4Cl2]
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
  H  2.2000  0.2500  0.0000
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.8542]
_cell_length_b [4.6365]
_cell_length_c [9.0895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5213]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6P3H2Cl]
_chemical_formula_sum '[Ba12 P6 H4 Cl2]'
_cell_volume [819.8705]
_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  4  0.0028  0.0000  0.7358  1.0
  Ba  Ba1  4  0.1643  0.5000  0.5897  1.0
  Ba  Ba2  4  0.1720  0.5000  0.0767  1.0
  P  P3  4  0.1662  0.0000  0.8314  1.0
  P  P4  2  0.0000  0.5000  0.5000  1.0
  H  H5  4  0.1678  0.0000  0.3339  1.0
  Cl  Cl6  2  0.0000  0.5000  0.0000  1.0
]