data_Mg3Sc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   6.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Sc2
_chemical_formula_sum   'Mg3 Sc2'
_cell_volume   135.94
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.51  0.45  0.06  1.0
  Mg  Mg2  1  0.0  0.89  0.19  1.0
  Sc  Sc3  1  0.51  0.45  0.87  1.0
  Sc  Sc4  1  0.0  0.89  0.37  1.0

data_Mg3Sc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   6.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Sc2
_chemical_formula_sum   'Mg3 Sc2'
_cell_volume   135.94
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.89  0.19  1.0
  Mg  Mg2  1  0.51  0.45  0.06  1.0
  Sc  Sc3  1  0.0  0.89  0.37  1.0
  Sc  Sc4  1  0.51  0.45  0.87  1.0

Mg Mg Mg Sc Sc
Mg Mg Mg Sc Sc 0 2 o - o 1 3 o o - 2 4 o o o 