data_[Ti6Zn1O1]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6839]
_cell_length_b [5.2759]
_cell_length_c [5.4247]
_cell_angle_alpha [80.8723]
_cell_angle_beta [67.0430]
_cell_angle_gamma [89.3984]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti6ZnO]
_chemical_formula_sum '[Ti6 Zn1 O1]'
_cell_volume [121.6792]
_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
[
  Ti  Ti0  2  0.0627  0.7917  0.3513  1.0
  Ti  Ti1  2  0.2189  0.3298  0.0365  1.0
  Ti  Ti2  2  0.4145  0.8860  0.7534  1.0
  Zn  Zn3  1  0.5000  0.5000  0.5000  1.0
  O  O4  1  0.0000  0.0000  0.0000  1.0
]