data_LaMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.92
_cell_length_b   6.92
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg3
_chemical_formula_sum   'La2 Mg6'
_cell_volume   219.3
_cell_formula_units_Z   2
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
  La  La0  1  0.46  1.0  0.96  1.0
  La  La1  1  0.0  1.0  0.32  1.0
  Mg  Mg2  1  0.0  0.94  0.96  1.0
  Mg  Mg3  1  0.79  0.03  0.96  1.0
  Mg  Mg4  1  0.21  0.03  0.96  1.0
  Mg  Mg5  1  0.25  0.97  0.32  1.0
  Mg  Mg6  1  0.68  0.97  0.32  1.0
  Mg  Mg7  1  0.46  0.06  0.32  1.0

data_LaMg3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.28
_cell_length_b   6.92
_cell_length_c   6.92
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LaMg3
_chemical_formula_sum   'La2 Mg6'
_cell_volume   219.3
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  La  La0  2  0.18  0.77  0.5  1.0
  Mg  Mg1  2  0.18  0.02  0.47  1.0
  Mg  Mg2  2  0.18  0.23  0.56  1.0
  Mg  Mg3  2  0.18  0.44  0.47  1.0

La La Mg Mg Mg Mg Mg Mg
La La Mg Mg Mg Mg Mg Mg 0 7 o + + 0 4 o + o 0 3 o + o 1 6 - o o 1 2 o o - 1 5 o o o 2 4 o + o 2 3 - + o 3 6 o - + 5 7 o + o 6 7 o + o 