data_[Zr2Ti4Cu12]
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 [C2/m]
_cell_length_a [4.6017]
_cell_length_b [14.0951]
_cell_length_c [4.5998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr(TiCu3)2]
_chemical_formula_sum '[Zr2 Ti4 Cu12]'
_cell_volume [261.0508]
_cell_formula_units_Z [2]
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  2  0.0000  0.5000  0.0000  1
  Ti  Ti1  4  0.0000  0.3344  0.5000  1
  Cu  Cu2  8  0.1598  0.1706  0.8340  1
  Cu  Cu3  4  0.1572  0.0000  0.3286  1
]