data_[Zr4Pb12F40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Pb  2.3300  1.8000  1.1225
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.5080]
_cell_length_b [12.6242]
_cell_length_c [5.8699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ZrPb3F10]
_chemical_formula_sum '[Zr4 Pb12 F40]'
_cell_volume [778.6768]
_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
[
  Zr  Zr0  4  0.0000  0.3194  0.2500  1
  Pb  Pb1  8  0.2164  0.3922  0.7500  1
  Pb  Pb2  4  0.0000  0.1113  0.7500  1
  F  F3  16  0.1228  0.2266  0.0325  1
  F  F4  8  0.0000  0.4029  0.5481  1
  F  F5  8  0.1351  0.0000  0.0000  1
  F  F6  8  0.1724  0.4090  0.2500  1
]