data_[Zr8As6H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  As  2.1800  1.1500  0.6600
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4515]
_cell_length_b [3.6083]
_cell_length_c [7.8372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5538]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr4As3H2]
_chemical_formula_sum '[Zr8 As6 H4]'
_cell_volume [296.7919]
_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
[
  Zr  Zr0  4  0.0896  0.0000  0.4044  1.0
  Zr  Zr1  4  0.1762  0.5000  0.0911  1.0
  As  As2  4  0.1227  0.5000  0.7005  1.0
  As  As3  2  0.0000  0.0000  0.0000  1.0
  H  H4  4  0.1965  0.5000  0.3812  1.0
]