data_Mg2ScSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   141.17
_cell_angle_beta   138.8
_cell_angle_gamma   57.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScSb
_chemical_formula_sum   'Mg2 Sc1 Sb1'
_cell_volume   92.07
_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  0.02  0.0  0.71  1.0
  Mg  Mg1  1  0.0  0.14  0.61  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.0  0.0  0.32  1.0

data_Mg2ScSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   4.28
_cell_length_c   6.08
_cell_angle_alpha   110.6
_cell_angle_beta   109.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScSb
_chemical_formula_sum   'Mg2 Sc1 Sb1'
_cell_volume   92.07
_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  0.31  0.29  0.31  1.0
  Mg  Mg1  1  0.39  0.53  0.53  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.68  0.68  0.68  1.0

Mg Mg Sc Sb