data_[Zr12Ti8]
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 [C2/c]
_cell_length_a [10.4133]
_cell_length_b [5.4037]
_cell_length_c [7.9745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7421]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr3Ti2]
_chemical_formula_sum '[Zr12 Ti8]'
_cell_volume [422.3568]
_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  8  0.1877  0.1677  0.6457  1.0
  Zr  Zr1  4  0.0000  0.2012  0.2500  1.0
  Ti  Ti2  8  0.1068  0.3401  0.9578  1.0
]