data_[Zr1Ti1Cd1]
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
  Cd  1.6900  1.5500  1.0900
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.1494]
_cell_length_b [3.1494]
_cell_length_c [7.3762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ZrTiCd]
_chemical_formula_sum '[Zr1 Ti1 Cd1]'
_cell_volume [63.3628]
_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
[
  Zr  Zr0  1  0.6667  0.3333  0.6508  1
  Ti  Ti1  1  0.0000  0.0000  0.3396  1
  Cd  Cd2  1  0.3333  0.6667  0.0096  1
]