data_[Ca6Pb2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pb  2.3300  1.8000  1.1225
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.9517]
_cell_length_b [8.1751]
_cell_length_c [7.0913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ca3PbO4]
_chemical_formula_sum '[Ca6 Pb2 O8]'
_cell_volume [287.0627]
_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  0.2506  0.3350  1
  Ca  Ca1  2  0.0000  0.5000  0.8282  1
  Pb  Pb2  2  0.0000  0.0000  0.8348  1
  O  O3  4  0.0000  0.2635  0.6573  1
  O  O4  2  0.0000  0.0000  0.1872  1
  O  O5  2  0.0000  0.5000  0.1630  1
]