data_ZrScPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   5.77
_cell_angle_alpha   145.45
_cell_angle_beta   139.28
_cell_angle_gamma   54.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScPb
_chemical_formula_sum   'Zr1 Sc1 Pb1'
_cell_volume   70.48
_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  Zr2  1  0.0  0.0  0.42  1.0
  Sc  Sc1  1  0.0  0.0  0.82  1.0
  Pb  Pb0  1  0.0  0.0  0.01  1.0

data_ZrScPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.01
_cell_length_c   5.77
_cell_angle_alpha   110.36
_cell_angle_beta   107.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScPb
_chemical_formula_sum   'Zr1 Sc1 Pb1'
_cell_volume   70.48
_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  0.42  0.42  1.0
  Sc  Sc1  1  0.0  0.82  0.82  1.0
  Pb  Pb2  1  0.0  0.01  0.01  1.0

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