data_[Zr4Ti8]
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
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.8103]
_cell_length_b [9.1561]
_cell_length_c [5.2375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [ZrTi2]
_chemical_formula_sum '[Zr4 Ti8]'
_cell_volume [230.6805]
_cell_formula_units_Z [4]
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  0.0000  0.3351  0.9113  1
  Ti  Ti1  4  0.0000  0.1577  0.4317  1
  Ti  Ti2  2  0.0000  0.0000  0.9073  1
  Ti  Ti3  2  0.0000  0.5000  0.4059  1
]