data_[Ca2Pb8Se10]
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 [Immm]
_cell_length_a [4.3513]
_cell_length_b [6.1643]
_cell_length_c [21.8552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaPb4Se5]
_chemical_formula_sum '[Ca2 Pb8 Se10]'
_cell_volume [586.2169]
_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  0.0000  0.1987  1
  Pb  Pb2  4  0.0000  0.0000  0.4008  1
  Se  Se3  4  0.0000  0.5000  0.2011  1
  Se  Se4  4  0.0000  0.5000  0.4054  1
  Se  Se5  2  0.0000  0.5000  0.0000  1
]