data_[Ca2Zn4Cu2]
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 [Imm2]
_cell_length_a [4.4832]
_cell_length_b [4.9855]
_cell_length_c [6.6523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CaZn2Cu]
_chemical_formula_sum '[Ca2 Zn4 Cu2]'
_cell_volume [148.6858]
_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  0.5014  1
  Zn  Zn1  2  0.0000  0.0000  0.9915  1
  Zn  Zn2  2  0.0000  0.5000  0.7170  1
  Cu  Cu3  2  0.0000  0.5000  0.2902  1
]