data_[Ca10Zn2O12]
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 [C2/m]
_cell_length_a [5.8305]
_cell_length_b [10.1145]
_cell_length_c [5.8197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3649]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca5ZnO6]
_chemical_formula_sum '[Ca10 Zn2 O12]'
_cell_volume [323.7846]
_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  4  0.0000  0.1638  0.5000  1.0
  Ca  Ca1  4  0.0000  0.3327  0.0000  1.0
  Ca  Ca2  2  0.0000  0.5000  0.5000  1.0
  Zn  Zn3  2  0.0000  0.0000  0.0000  1.0
  O  O4  8  0.2457  0.1629  0.2476  1.0
  O  O5  4  0.2429  0.0000  0.7565  1.0
]