data_[Ta6Ti2H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  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 [6.7979]
_cell_length_b [4.8536]
_cell_length_c [4.9385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ta3TiH4]
_chemical_formula_sum '[Ta6 Ti2 H8]'
_cell_volume [162.9407]
_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
[
  Ta  Ta0  4  0.2499  0.2483  0.0019  1.0
  Ta  Ta1  2  0.0000  0.2514  0.5014  1.0
  Ti  Ti2  2  0.0000  0.7502  0.0021  1.0
  H  H3  4  0.2455  0.6240  0.8714  1.0
  H  H4  2  0.0000  0.1174  0.8708  1.0
  H  H5  2  0.0000  0.8755  0.3637  1.0
]