data_[Ca2H4Pb2F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  H  2.2000  0.2500  0.0000
  Pb  2.3300  1.8000  1.1225
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3571]
_cell_length_b [3.7218]
_cell_length_c [8.1997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7257]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaH2PbF8]
_chemical_formula_sum '[Ca2 H4 Pb2 F16]'
_cell_volume [310.5532]
_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  2  0.0000  0.0000  0.5000  1.0
  H  H1  4  0.2466  0.5000  0.6437  1.0
  Pb  Pb2  2  0.0000  0.0000  0.0000  1.0
  F  F3  4  0.0995  0.0000  0.8071  1.0
  F  F4  4  0.1191  0.5000  0.0653  1.0
  F  F5  4  0.1319  0.5000  0.5703  1.0
  F  F6  4  0.1492  0.0000  0.3056  1.0
]