data_[Ca10Yb2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Yb  1.1000  1.7500  1.0840
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.8497]
_cell_length_b [10.1313]
_cell_length_c [5.8495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4874]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca5YbO6]
_chemical_formula_sum '[Ca10 Yb2 O12]'
_cell_volume [326.8108]
_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  0.1664  0.5000  1
  Ca  Ca1  4  0.0000  0.3333  0.0000  1
  Ca  Ca2  2  0.0000  0.5000  0.5000  1
  Yb  Yb3  2  0.0000  0.0000  0.0000  1
  O  O4  8  0.2486  0.1655  0.2490  1
  O  O5  4  0.2485  0.0000  0.7522  1
]