data_[Zr6Ti6]
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 [Amm2]
_cell_length_a [3.4921]
_cell_length_b [14.1297]
_cell_length_c [4.9497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [ZrTi]
_chemical_formula_sum '[Zr6 Ti6]'
_cell_volume [244.2304]
_cell_formula_units_Z [6]
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  0.1659  0.2273  1.0
  Zr  Zr1  2  0.0000  0.0000  0.8012  1.0
  Ti  Ti2  4  0.5000  0.1651  0.7100  1.0
  Ti  Ti3  2  0.5000  0.0000  0.3261  1.0
]