data_MgGa4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.95
_cell_length_b   8.95
_cell_length_c   8.95
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgGa4
_chemical_formula_sum   'Mg4 Ga16'
_cell_volume   551.12
_cell_formula_units_Z   4
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  Mg16  1  0.71  0.71  0.71  1.0
  Mg  Mg17  1  0.54  0.46  0.46  1.0
  Mg  Mg18  1  0.46  0.54  0.46  1.0
  Mg  Mg19  1  0.46  0.46  0.54  1.0
  Ga  Ga0  1  0.46  0.46  0.46  1.0
  Ga  Ga1  1  0.29  0.71  0.71  1.0
  Ga  Ga2  1  0.71  0.29  0.71  1.0
  Ga  Ga3  1  0.71  0.71  0.29  1.0
  Ga  Ga4  1  0.0  0.0  0.76  1.0
  Ga  Ga5  1  0.0  0.0  0.57  1.0
  Ga  Ga6  1  0.0  0.76  0.0  1.0
  Ga  Ga7  1  0.0  0.57  0.0  1.0
  Ga  Ga8  1  0.76  0.0  0.0  1.0
  Ga  Ga9  1  0.57  0.0  0.0  1.0
  Ga  Ga10  1  0.16  0.0  0.58  1.0
  Ga  Ga11  1  0.0  0.16  0.58  1.0
  Ga  Ga12  1  0.0  0.58  0.16  1.0
  Ga  Ga13  1  0.16  0.58  0.0  1.0
  Ga  Ga14  1  0.58  0.16  0.0  1.0
  Ga  Ga15  1  0.58  0.0  0.16  1.0

data_MgGa4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   14.61
_cell_length_b   14.61
_cell_length_c   8.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgGa4
_chemical_formula_sum   'Mg12 Ga48'
_cell_volume   1653.36
_cell_formula_units_Z   12
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  0.06  0.03  0.49  1.0
  Mg  Mg1  3  0.0  0.0  0.71  1.0
  Ga  Ga2  18  0.08  0.33  0.92  1.0
  Ga  Ga3  9  0.05  0.52  0.52  1.0
  Ga  Ga4  9  0.06  0.53  0.24  1.0
  Ga  Ga5  9  0.08  0.16  0.92  1.0
  Ga  Ga6  3  0.0  0.0  0.46  1.0

Mg Mg Mg Mg Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga