data_[Ca12Pm4Pb12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pm  1.1300  1.8500  1.1100
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7711]
_cell_length_b [12.9210]
_cell_length_c [7.9464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0446]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3PmPb3]
_chemical_formula_sum '[Ca12 Pm4 Pb12]'
_cell_volume [1001.8322]
_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
[
  Ca  Ca0  4  0.0000  0.1412  0.5000  1
  Ca  Ca1  4  0.0000  0.2409  0.0000  1
  Ca  Ca2  4  0.1315  0.5000  0.6562  1
  Pm  Pm3  4  0.2291  0.5000  0.1323  1
  Pb  Pb4  8  0.1971  0.3057  0.3377  1
  Pb  Pb5  4  0.0708  0.0000  0.1732  1
]