data_[Ca6Zn6]
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
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.5303]
_cell_length_b [11.4021]
_cell_length_c [6.0883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [CaZn]
_chemical_formula_sum '[Ca6 Zn6]'
_cell_volume [314.4874]
_cell_formula_units_Z [6]
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  0.3271  0.5042  1
  Ca  Ca1  2  0.5000  0.0993  0.7584  1
  Ca  Ca2  2  0.5000  0.3952  0.0024  1
  Zn  Zn3  2  0.0000  0.0570  0.4090  1
  Zn  Zn4  2  0.0000  0.1907  0.0463  1
  Zn  Zn5  2  0.5000  0.1766  0.2797  1
]