data_[Ca4Zn12Cu4]
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 [5.9109]
_cell_length_b [10.7716]
_cell_length_c [5.9082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaZn3Cu]
_chemical_formula_sum '[Ca4 Zn12 Cu4]'
_cell_volume [376.1766]
_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  4  0.0000  0.2537  0.7500  1.0
  Zn  Zn1  8  0.2359  0.0000  0.0000  1.0
  Zn  Zn2  4  0.0000  0.3648  0.2500  1.0
  Cu  Cu3  4  0.0000  0.1383  0.2500  1.0
]