data_Ga2FePb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   5.85
_cell_angle_alpha   103.84
_cell_angle_beta   103.84
_cell_angle_gamma   45.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2FePb
_chemical_formula_sum   'Ga2 Fe1 Pb1'
_cell_volume   81.54
_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
  Ga  Ga1  1  0.0  0.0  0.79  1.0
  Ga  Ga2  1  0.75  0.0  0.87  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.38  0.0  0.83  1.0

data_Ga2FePb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   4.49
_cell_length_c   5.85
_cell_angle_alpha   103.84
_cell_angle_beta   90.0
_cell_angle_gamma   112.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2FePb
_chemical_formula_sum   'Ga2 Fe1 Pb1'
_cell_volume   81.54
_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
  Ga  Ga0  1  0.0  0.25  0.13  1.0
  Ga  Ga1  1  0.0  1.0  0.21  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.62  0.17  1.0

Ga Ga Fe Pb
Ga Ga Fe Pb 0 2 o o + 0 1 - o o 0 3 o o o 1 2 + o + 1 3 o o o 