data_[Zr4Ti4]
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/m]
_cell_length_a [10.2122]
_cell_length_b [3.0771]
_cell_length_c [5.2721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6632]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrTi]
_chemical_formula_sum '[Zr4 Ti4]'
_cell_volume [162.8102]
_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  0.1180  0.5000  0.8607  1.0
  Ti  Ti1  4  0.1325  0.0000  0.3877  1.0
]