data_[Ba12P4H2Cl6]
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 [7.8632]
_cell_length_b [13.6289]
_cell_length_c [7.9896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1366]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6P2HCl3]
_chemical_formula_sum '[Ba12 P4 H2 Cl6]'
_cell_volume [808.9101]
_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  0.2450  0.1681  0.2299  1.0
  Ba  Ba1  4  0.2403  0.5000  0.2316  1.0
  P  P2  4  0.0000  0.3337  0.0000  1.0
  H  H3  2  0.0000  0.0000  0.0000  1.0
  Cl  Cl4  4  0.0000  0.1711  0.5000  1.0
  Cl  Cl5  2  0.0000  0.5000  0.5000  1.0
]