data_ScP2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59
_cell_length_b   6.59
_cell_length_c   3.88
_cell_angle_alpha   91.11
_cell_angle_beta   91.11
_cell_angle_gamma   32.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScP2Pb
_chemical_formula_sum   'Sc1 P2 Pb1'
_cell_volume   89.9
_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
  Sc  Sc3  1  0.55  0.0  0.31  1.0
  P  P0  1  0.93  0.0  0.5  1.0
  P  P1  1  0.35  0.0  0.34  1.0
  Pb  Pb2  1  0.62  0.0  0.57  1.0

data_ScP2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   3.88
_cell_length_c   6.59
_cell_angle_alpha   91.11
_cell_angle_beta   106.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScP2Pb
_chemical_formula_sum   'Sc1 P2 Pb1'
_cell_volume   89.9
_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
  Sc  Sc0  1  0.0  0.31  0.55  1.0
  P  P1  1  0.0  0.34  0.35  1.0
  P  P2  1  0.0  0.5  0.93  1.0
  Pb  Pb3  1  0.0  0.57  0.62  1.0

Sc P P Pb