data_ZrScPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.87
_cell_angle_alpha   100.75
_cell_angle_beta   100.75
_cell_angle_gamma   36.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScPb2
_chemical_formula_sum   'Zr1 Sc1 Pb2'
_cell_volume   99.11
_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
  Zr  Zr3  1  0.56  0.0  0.88  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Pb  Pb0  1  0.7  0.0  0.29  1.0
  Pb  Pb1  1  0.42  0.0  0.46  1.0

data_ZrScPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   5.4
_cell_length_c   5.87
_cell_angle_alpha   100.75
_cell_angle_beta   90.0
_cell_angle_gamma   108.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScPb2
_chemical_formula_sum   'Zr1 Sc1 Pb2'
_cell_volume   99.11
_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
  Zr  Zr0  1  0.0  0.44  0.12  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.0  0.3  0.71  1.0
  Pb  Pb3  1  0.0  0.58  0.54  1.0

Zr Sc Pb Pb
Zr Sc Pb Pb 0 3 o o o 0 1 + o + 0 2 o o + 1 2 - o o 2 3 o o o 