data_La2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   6.76
_cell_angle_alpha   117.17
_cell_angle_beta   117.17
_cell_angle_gamma   60.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Mg
_chemical_formula_sum   'La4 Mg2'
_cell_volume   193.02
_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  0.5  0.52  0.32  1.0
  La  La1  1  0.91  0.52  0.3  1.0
  La  La2  1  0.29  0.48  0.45  1.0
  La  La3  1  0.69  0.48  0.43  1.0
  Mg  Mg4  1  0.49  0.61  0.44  1.0
  Mg  Mg5  1  0.7  0.39  0.31  1.0

data_La2Mg
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   6.76
_cell_angle_alpha   62.83
_cell_angle_beta   62.83
_cell_angle_gamma   60.23
_symmetry_Int_Tables_number   2
_chemical_formula_structural   La2Mg
_chemical_formula_sum   'La4 Mg2'
_cell_volume   193.02
_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  0.09  0.48  0.95  1.0
  La  La1  2  0.31  0.52  0.07  1.0
  Mg  Mg2  2  0.11  0.39  0.06  1.0

La La La La Mg Mg
La La La La Mg Mg 0 4 o o o 0 2 o o o 1 5 o o o 1 3 o o o 1 2 + o o 2 4 o o o 3 5 o o o 