data_Mg2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56
_cell_length_b   8.16
_cell_length_c   3.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Sc
_chemical_formula_sum   'Mg4 Sc2'
_cell_volume   179.29
_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
  Mg  Mg0  1  0.18  0.87  0.0  1.0
  Mg  Mg1  1  0.1  0.95  0.67  1.0
  Mg  Mg2  1  0.46  0.21  0.67  1.0
  Mg  Mg3  1  0.38  0.29  0.0  1.0
  Sc  Sc4  1  0.0  0.0  0.0  1.0
  Sc  Sc5  1  0.28  0.08  0.67  1.0

data_Mg2Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   6.56
_cell_length_c   8.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Sc
_chemical_formula_sum   'Mg4 Sc2'
_cell_volume   179.29
_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
  Mg  Mg0  1  -0.0  0.18  0.87  1.0
  Mg  Mg1  1  -0.0  0.38  0.29  1.0
  Mg  Mg2  1  0.67  0.1  0.95  1.0
  Mg  Mg3  1  0.67  0.46  0.21  1.0
  Sc  Sc4  1  0.0  0.0  0.0  1.0
  Sc  Sc5  1  0.67  0.28  0.08  1.0

Mg Mg Mg Mg Sc Sc