data_[Ca2Pb10Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5648]
_cell_length_b [13.0894]
_cell_length_c [7.5618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4415]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaPb5Se6]
_chemical_formula_sum '[Ca2 Pb10 Se12]'
_cell_volume [706.0702]
_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  0.0000  1
  Pb  Pb1  4  0.0000  0.1663  0.5000  1
  Pb  Pb2  4  0.0000  0.3325  0.0000  1
  Pb  Pb3  2  0.0000  0.5000  0.5000  1
  Se  Se4  8  0.2436  0.1625  0.2439  1
  Se  Se5  4  0.2426  0.0000  0.7530  1
]