data_Zr2ScPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   3.2
_cell_angle_alpha   99.73
_cell_angle_beta   99.73
_cell_angle_gamma   118.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ScPb
_chemical_formula_sum   'Zr2 Sc1 Pb1'
_cell_volume   94.38
_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  0.99  0.57  0.51  1.0
  Zr  Zr3  1  0.99  0.43  0.51  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Pb  Pb0  1  0.04  0.0  0.0  1.0

data_Zr2ScPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   5.86
_cell_length_c   5.97
_cell_angle_alpha   115.92
_cell_angle_beta   99.73
_cell_angle_gamma   101.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ScPb
_chemical_formula_sum   'Zr2 Sc1 Pb1'
_cell_volume   94.38
_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  0.08  0.57  0.56  1.0
  Zr  Zr1  1  0.94  0.43  0.42  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.0  0.04  1.0

Zr Zr Sc Pb