data_[Ti6Zn2H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Zn  1.6500  1.3500  0.8800
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.1500]
_cell_length_b [3.0449]
_cell_length_c [7.3589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0077]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ti3ZnH]
_chemical_formula_sum '[Ti6 Zn2 H2]'
_cell_volume [137.8057]
_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
[
  Ti  Ti0  1  0.1558  0.0000  0.6270  1.0
  Ti  Ti1  1  0.1652  0.0000  0.1659  1.0
  Ti  Ti2  1  0.4202  0.5000  0.8818  1.0
  Ti  Ti3  1  0.6423  0.0000  0.1550  1.0
  Ti  Ti4  1  0.6554  0.0000  0.6269  1.0
  Ti  Ti5  1  0.8964  0.5000  0.8734  1.0
  Zn  Zn6  1  0.4076  0.5000  0.3981  1.0
  Zn  Zn7  1  0.9025  0.5000  0.3931  1.0
  H  H8  1  0.1550  0.5000  0.0220  1.0
  H  H9  1  0.9080  0.0000  0.0318  1.0
]