data_MgSc2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.78
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2Mn
_chemical_formula_sum   'Mg1 Sc2 Mn1'
_cell_volume   83.65
_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  0.56  1.0
  Sc  Sc2  1  0.0  0.0  0.51  1.0
  Sc  Sc3  1  0.64  0.89  0.65  1.0
  Mn  Mn1  1  0.64  0.89  0.19  1.0

data_MgSc2Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   3.78
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2Mn
_chemical_formula_sum   'Mg1 Sc2 Mn1'
_cell_volume   83.65
_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  0.56  1.0
  Sc  Sc1  1  0.0  0.0  0.51  1.0
  Sc  Sc2  1  0.64  0.89  0.65  1.0
  Mn  Mn3  1  0.64  0.89  0.19  1.0

Mg Sc Sc Mn
Mg Sc Sc Mn 0 1 o o o 0 2 - - o 0 3 o - o 0 3 - - o 1 2 - - o 1 3 o - o 1 3 - - o 2 3 o o o 3 3 + o o 