data_[Ca2Zn12Cu6]
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 [P2_1/c]
_cell_length_a [6.5961]
_cell_length_b [6.5495]
_cell_length_c [8.3924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca(Zn2Cu)3]
_chemical_formula_sum '[Ca2 Zn12 Cu6]'
_cell_volume [317.6761]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.0000  1
  Zn  Zn1  4  0.1398  0.5084  0.1733  1
  Zn  Zn2  4  0.2608  0.1813  0.3971  1
  Zn  Zn3  4  0.4818  0.7301  0.7520  1
  Cu  Cu4  4  0.2400  0.6886  0.9097  1
  Cu  Cu5  2  0.5000  0.0000  0.0000  1
]