data_[Ba12As4P2H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  As  2.1800  1.1500  0.6600
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6587]
_cell_length_b [8.6688]
_cell_length_c [13.3365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9807]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6As2PH]
_chemical_formula_sum '[Ba12 As4 P2 H2]'
_cell_volume [751.0444]
_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  0.1037  0.5483  0.2548  1.0
  Ba  Ba1  4  0.2503  0.1884  0.0731  1.0
  Ba  Ba2  4  0.3985  0.6841  0.0696  1.0
  As  As3  4  0.3167  0.6096  0.7582  1.0
  P  P4  2  0.0000  0.0000  0.5000  1.0
  H  H5  2  0.5000  0.0000  0.0000  1.0
]