data_MgScMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   7.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScMo
_chemical_formula_sum   'Mg1 Sc1 Mo1'
_cell_volume   59.41
_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  0.13  1.0
  Sc  Sc2  1  0.0  0.76  0.75  1.0
  Mo  Mo1  1  0.52  0.88  0.5  1.0

data_MgScMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   7.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScMo
_chemical_formula_sum   'Mg1 Sc1 Mo1'
_cell_volume   59.41
_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  0.13  1.0
  Sc  Sc1  1  -0.0  0.76  0.75  1.0
  Mo  Mo2  1  0.52  0.88  0.5  1.0

Mg Sc Mo
Mg Sc Mo 0 2 - - o 0 2 o - o 0 2 o o o 0 0 + + o 0 0 o + o 0 0 + o o 0 1 o - - 1 2 - - o 1 2 - o o 1 2 o o o 1 1 + + o 1 1 o + o 1 1 + o o 2 2 + + o 2 2 o + o 2 2 + o o 