data_[Zr4Pb4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8001]
_cell_length_b [3.9582]
_cell_length_c [14.7494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrPbSe3]
_chemical_formula_sum '[Zr4 Pb4 Se12]'
_cell_volume [572.1484]
_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
[
  Zr  Zr0  4  0.1608  0.2500  0.0479  1.0
  Pb  Pb1  4  0.0405  0.2500  0.6640  1.0
  Se  Se2  4  0.0112  0.2500  0.8921  1.0
  Se  Se3  4  0.1733  0.2500  0.4841  1.0
  Se  Se4  4  0.2357  0.7500  0.7153  1.0
]