data_[Ca4La2Pb4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.3625]
_cell_length_b [5.5322]
_cell_length_c [12.1483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ca2LaPb2]
_chemical_formula_sum '[Ca4 La2 Pb4]'
_cell_volume [360.3981]
_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  0.1763  1.0
  Ca  Ca1  2  0.0000  0.0000  0.4939  1.0
  La  La2  2  0.0000  0.0000  0.8298  1.0
  Pb  Pb3  2  0.0000  0.5000  0.3450  1.0
  Pb  Pb4  2  0.0000  0.5000  0.9940  1.0
]