data_[Ba16As8H8]
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 [Cmce]
_cell_length_a [7.6871]
_cell_length_b [15.7729]
_cell_length_c [9.2056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba2AsH]
_chemical_formula_sum '[Ba16 As8 H8]'
_cell_volume [1116.1566]
_cell_formula_units_Z [8]
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  0.0000  0.1148  0.1295  1
  Ba  Ba1  8  0.2500  0.1671  0.7500  1
  As  As2  8  0.0000  0.1947  0.4454  1
  H  H3  8  0.0000  0.0563  0.8508  1
]