data_[Ba1Zr1H2Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  H  2.2000  0.2500  0.0000
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8536]
_cell_length_b [7.2379]
_cell_length_c [8.6033]
_cell_angle_alpha [82.5946]
_cell_angle_beta [68.7281]
_cell_angle_gamma [76.4423]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaZr(HCl4)2]
_chemical_formula_sum '[Ba1 Zr1 H2 Cl8]'
_cell_volume [386.1585]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1
  Zr  Zr1  1  0.0000  0.0000  0.0000  1
  H  H2  2  0.2614  0.6239  0.2235  1
  Cl  Cl3  2  0.2058  0.1297  0.1329  1
  Cl  Cl4  2  0.2268  0.6787  0.0054  1
  Cl  Cl5  2  0.2528  0.0707  0.7137  1
  Cl  Cl6  2  0.2780  0.5898  0.3772  1
]