data_Mg3Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   4.97
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Ga
_chemical_formula_sum   'Mg3 Ga1'
_cell_volume   83.78
_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
  Mg  Mg1  1  0.0  0.48  0.65  1.0
  Mg  Mg2  1  0.0  0.0  0.46  1.0
  Mg  Mg3  1  0.59  0.0  0.75  1.0
  Ga  Ga0  1  0.59  0.48  0.31  1.0

data_Mg3Ga
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.97
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Ga
_chemical_formula_sum   'Mg3 Ga1'
_cell_volume   83.78
_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
  Mg  Mg0  1  0.0  0.0  0.46  1.0
  Mg  Mg1  1  0.0  0.48  0.65  1.0
  Mg  Mg2  1  0.59  0.0  0.75  1.0
  Ga  Ga3  1  0.59  0.48  0.31  1.0

Mg Mg Mg Ga
Mg Mg Mg Ga 0 2 - o o 0 2 - + o 0 3 - o o 0 3 o o o 0 1 o o o 0 1 o + o 1 2 - o o 1 2 o o o 