data_LaMg2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.45
_cell_length_b   11.45
_cell_length_c   11.45
_cell_angle_alpha   16.69
_cell_angle_beta   16.69
_cell_angle_gamma   16.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg2Sc
_chemical_formula_sum   'La1 Mg2 Sc1'
_cell_volume   107.94
_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
  La  La0  1  0.0  0.0  0.93  1.0
  Mg  Mg1  1  0.0  0.0  0.19  1.0
  Mg  Mg2  1  0.0  0.0  0.67  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0

data_LaMg2Sc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.76
_cell_length_b   3.32
_cell_length_c   11.45
_cell_angle_alpha   90.0
_cell_angle_beta   99.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaMg2Sc
_chemical_formula_sum   'La2 Mg4 Sc2'
_cell_volume   215.89
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.07  1.0
  Mg  Mg1  2  0.0  0.0  0.33  1.0
  Mg  Mg2  2  0.0  0.0  0.81  1.0
  Sc  Sc3  2  0.0  0.0  0.0  1.0

La Mg Mg Sc
La Mg Mg Sc 0 3 o o + 0 2 o o o 1 3 o o o 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o + 