data_[Zr3Ti1Cu2]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.1746]
_cell_length_b [3.1746]
_cell_length_c [11.1109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Zr3TiCu2]
_chemical_formula_sum '[Zr3 Ti1 Cu2]'
_cell_volume [111.9740]
_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  0.0000  0.0000  0.3287  1.0
  Zr  Zr1  1  0.0000  0.0000  0.6535  1.0
  Zr  Zr2  1  0.5000  0.5000  0.8514  1.0
  Ti  Ti3  1  0.5000  0.5000  0.1509  1.0
  Cu  Cu4  1  0.0000  0.0000  0.0213  1.0
  Cu  Cu5  1  0.5000  0.5000  0.4941  1.0
]