data_Mg2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.34
_cell_length_b   9.34
_cell_length_c   9.34
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Ga
_chemical_formula_sum   'Mg16 Ga8'
_cell_volume   575.61
_cell_formula_units_Z   8
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  Mg8  1  0.65  0.95  0.95  1.0
  Mg  Mg9  1  0.95  0.65  0.95  1.0
  Mg  Mg10  1  0.65  0.65  0.65  1.0
  Mg  Mg11  1  0.95  0.95  0.65  1.0
  Mg  Mg12  1  0.9  0.9  0.33  1.0
  Mg  Mg13  1  0.48  0.9  0.9  1.0
  Mg  Mg14  1  0.9  0.48  0.9  1.0
  Mg  Mg15  1  0.9  0.33  0.9  1.0
  Mg  Mg16  1  0.33  0.9  0.9  1.0
  Mg  Mg17  1  0.9  0.9  0.48  1.0
  Mg  Mg18  1  0.6  0.6  0.18  1.0
  Mg  Mg19  1  0.02  0.6  0.6  1.0
  Mg  Mg20  1  0.6  0.02  0.6  1.0
  Mg  Mg21  1  0.6  0.18  0.6  1.0
  Mg  Mg22  1  0.18  0.6  0.6  1.0
  Mg  Mg23  1  0.6  0.6  0.02  1.0
  Ga  Ga0  1  0.69  0.69  0.51  1.0
  Ga  Ga1  1  0.51  0.51  0.51  1.0
  Ga  Ga2  1  0.69  0.51  0.69  1.0
  Ga  Ga3  1  0.51  0.69  0.69  1.0
  Ga  Ga4  1  0.81  0.81  0.99  1.0
  Ga  Ga5  1  0.99  0.99  0.99  1.0
  Ga  Ga6  1  0.81  0.99  0.81  1.0
  Ga  Ga7  1  0.99  0.81  0.81  1.0

data_Mg2Ga
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.34
_cell_length_b   9.34
_cell_length_c   22.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mg2Ga
_chemical_formula_sum   'Mg48 Ga24'
_cell_volume   1726.84
_cell_formula_units_Z   24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.05  0.53  0.62  1.0
  Mg  Mg1  9  0.05  0.53  0.92  1.0
  Mg  Mg2  9  0.19  0.39  0.21  1.0
  Mg  Mg3  9  0.19  0.39  0.9  1.0
  Mg  Mg4  9  0.2  0.1  0.15  1.0
  Mg  Mg5  3  0.0  0.0  0.35  1.0
  Ga  Ga6  9  0.06  0.12  0.13  1.0
  Ga  Ga7  9  0.12  0.06  0.37  1.0
  Ga  Ga8  3  0.0  0.0  0.01  1.0
  Ga  Ga9  3  0.0  0.0  0.49  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ga Ga Ga Ga Ga Ga Ga Ga
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ga Ga Ga Ga Ga Ga Ga Ga 0 20 o o o 0 22 o o o 1 20 o o o 1 23 o o o 2 18 o o o 2 19 o o o 2 16 o o o 3 23 o o o 3 22 o o o 4 9 o o o 4 21 o o - 5 8 o o o 6 7 o o o 7 21 o - o 8 21 - o o 10 15 o o o 10 17 o o o 11 14 o o o 12 13 o o o 13 17 o o o 14 17 o o o 16 17 o o o 17 19 o o o 17 18 o o o 20 23 o o o 20 22 o o o 20 21 o o o 21 23 o o o 21 22 o o o 22 23 o o o 