data_[Ca12Zn12Cu8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4256]
_cell_length_b [10.5270]
_cell_length_c [15.0626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca3Zn3Cu2]
_chemical_formula_sum '[Ca12 Zn12 Cu8]'
_cell_volume [701.7409]
_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
[
  Ca  Ca0  8  0.0000  0.0886  0.6064  1.0
  Ca  Ca1  4  0.0000  0.3790  0.7500  1.0
  Zn  Zn2  8  0.0000  0.3767  0.5375  1.0
  Zn  Zn3  4  0.0000  0.3216  0.2500  1.0
  Cu  Cu4  8  0.0000  0.2085  0.0985  1.0
]