data_[Zr6Ti2H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.2717]
_cell_length_b [5.1805]
_cell_length_c [5.1651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Zr3TiH4]
_chemical_formula_sum '[Zr6 Ti2 H8]'
_cell_volume [194.5741]
_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  0.2477  0.2616  0.5025  1.0
  Zr  Zr1  2  0.0000  0.7584  0.4976  1.0
  Ti  Ti2  2  0.0000  0.2446  0.0079  1.0
  H  H3  4  0.2391  0.3544  0.1138  1.0
  H  H4  2  0.0000  0.1265  0.6571  1.0
  H  H5  2  0.0000  0.8922  0.1201  1.0
]