data_[Be4Pb2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.3762]
_cell_length_b [10.8728]
_cell_length_c [16.9443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Be2PbSe3]
_chemical_formula_sum '[Be4 Pb2 Se6]'
_cell_volume [1174.7077]
_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
[
  Be  Be0  4  0.4696  0.1653  0.4873  1
  Pb  Pb1  2  0.0317  0.0000  0.5705  1
  Se  Se2  4  0.1431  0.1730  0.4557  1
  Se  Se3  2  0.0830  0.5000  0.5436  1
]