data_[Sm4P1Pb2Se1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  P  2.1900  1.0000  0.5500
  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 [7.0669]
_cell_length_b [4.0609]
_cell_length_c [8.3224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3212]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Sm4PPb2Se]
_chemical_formula_sum '[Sm4 P1 Pb2 Se1]'
_cell_volume [229.2091]
_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
[
  Sm  Sm0  2  0.2464  0.0000  0.7108  1.0
  Sm  Sm1  2  0.2720  0.5000  0.2951  1.0
  P  P2  1  0.5000  0.0000  0.5000  1.0
  Pb  Pb3  1  0.0000  0.0000  0.0000  1.0
  Pb  Pb4  1  0.5000  0.5000  0.0000  1.0
  Se  Se5  1  0.0000  0.5000  0.5000  1.0
]