data_[Si2P1Pb1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  P  2.1900  1.0000  0.5500
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [3.9336]
_cell_length_b [4.6912]
_cell_length_c [4.6081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1028]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Si2PPb]
_chemical_formula_sum '[Si2 P1 Pb1]'
_cell_volume [84.6996]
_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
[
  Si  Si0  2  0.2288  0.0000  0.3507  1
  P  P1  1  0.0000  0.5000  0.5000  1
  Pb  Pb2  1  0.5000  0.5000  0.0000  1
]