data_[Ba24As12H4]
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
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [12.8241]
_cell_length_b [16.1016]
_cell_length_c [7.8034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba6As3H]
_chemical_formula_sum '[Ba24 As12 H4]'
_cell_volume [1611.3210]
_cell_formula_units_Z [4]
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  0.1600  0.2690  0.1858  1.0
  Ba  Ba1  8  0.1625  0.4798  0.6943  1.0
  Ba  Ba2  4  0.0000  0.0408  0.1718  1.0
  Ba  Ba3  4  0.0000  0.2167  0.6715  1.0
  As  As4  8  0.1773  0.1085  0.4678  1.0
  As  As5  4  0.0000  0.3857  0.4173  1.0
  H  H6  4  0.0000  0.1918  0.0291  1.0
]