data_[Ba18As3H24]
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 [R-3]
_cell_length_a [7.7497]
_cell_length_b [7.7497]
_cell_length_c [22.0711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba6AsH8]
_chemical_formula_sum '[Ba18 As3 H24]'
_cell_volume [1147.9656]
_cell_formula_units_Z [3]
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  18  0.0071  0.3246  0.5794  1.0
  As  As1  3  0.0000  0.0000  0.0000  1.0
  H  H2  18  0.0092  0.3226  0.7910  1.0
  H  H3  6  0.0000  0.0000  0.3377  1.0
]