data_[Ca4Zn4O8]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6606]
_cell_length_b [3.2231]
_cell_length_c [10.8655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaZnO2]
_chemical_formula_sum '[Ca4 Zn4 O8]'
_cell_volume [198.2398]
_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  0.1255  0.7500  0.8576  1.0
  Zn  Zn1  4  0.1306  0.2500  0.6106  1.0
  O  O2  4  0.1063  0.7500  0.2560  1.0
  O  O3  4  0.2496  0.2500  0.0194  1.0
]