data_[Pr4Sb1Pb1Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sb  2.0500  1.4500  0.8300
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.6586]
_cell_length_b [4.4526]
_cell_length_c [7.6900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6361]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Pr4SbPbSe2]
_chemical_formula_sum '[Pr4 Sb1 Pb1 Se2]'
_cell_volume [246.9845]
_cell_formula_units_Z [1]
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
[
  Pr  Pr0  2  0.2587  0.5000  0.2527  1.0
  Pr  Pr1  2  0.2604  0.0000  0.7542  1.0
  Sb  Sb2  1  0.0000  0.0000  0.0000  1.0
  Pb  Pb3  1  0.0000  0.5000  0.5000  1.0
  Se  Se4  1  0.5000  0.0000  0.5000  1.0
  Se  Se5  1  0.5000  0.5000  0.0000  1.0
]