data_Mg2ScGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.54
_cell_angle_alpha   101.44
_cell_angle_beta   101.44
_cell_angle_gamma   35.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScGa
_chemical_formula_sum   'Mg2 Sc1 Ga1'
_cell_volume   84.9
_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  0.97  0.0  0.4  1.0
  Mg  Mg2  1  0.63  0.0  0.14  1.0
  Sc  Sc3  1  0.29  0.0  0.58  1.0
  Ga  Ga0  1  0.08  0.0  0.42  1.0

data_Mg2ScGa
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.2
_cell_length_c   5.54
_cell_angle_alpha   101.44
_cell_angle_beta   90.0
_cell_angle_gamma   107.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScGa
_chemical_formula_sum   'Mg2 Sc1 Ga1'
_cell_volume   84.9
_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  0.03  0.6  1.0
  Mg  Mg1  1  0.0  0.37  0.86  1.0
  Sc  Sc2  1  0.0  0.71  0.42  1.0
  Ga  Ga3  1  0.0  0.92  0.58  1.0

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