data_Mg5Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.2
_cell_length_b   6.2
_cell_length_c   6.2
_cell_angle_alpha   52.68
_cell_angle_beta   52.68
_cell_angle_gamma   52.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Sc
_chemical_formula_sum   'Mg5 Sc1'
_cell_volume   139.59
_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
  Mg  Mg0  1  0.93  0.39  0.99  1.0
  Mg  Mg1  1  0.93  0.61  0.99  1.0
  Mg  Mg2  1  0.14  0.0  0.99  1.0
  Mg  Mg3  1  0.0  0.0  0.62  1.0
  Mg  Mg4  1  0.0  0.0  0.35  1.0
  Sc  Sc5  1  0.0  0.0  0.0  1.0

data_Mg5Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   6.2
_cell_angle_alpha   63.66
_cell_angle_beta   63.66
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Sc
_chemical_formula_sum   'Mg5 Sc1'
_cell_volume   139.59
_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
  Mg  Mg0  1  0.0  0.01  0.13  1.0
  Mg  Mg1  1  0.0  0.38  0.62  1.0
  Mg  Mg2  1  0.0  0.65  0.35  1.0
  Mg  Mg3  1  0.39  0.01  0.53  1.0
  Mg  Mg4  1  0.61  0.01  0.31  1.0
  Sc  Sc5  1  0.0  0.0  0.0  1.0

Mg Mg Mg Mg Mg Sc