data_Mg2ScMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.16
_cell_angle_alpha   108.15
_cell_angle_beta   108.15
_cell_angle_gamma   34.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScMn
_chemical_formula_sum   'Mg2 Sc1 Mn1'
_cell_volume   80.06
_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  0.59  0.0  0.74  1.0
  Mg  Mg1  1  0.11  0.0  0.73  1.0
  Sc  Sc3  1  0.46  0.0  0.45  1.0
  Mn  Mn2  1  0.41  0.0  0.27  1.0

data_Mg2ScMn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   5.16
_cell_length_c   5.39
_cell_angle_alpha   108.15
_cell_angle_beta   107.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScMn
_chemical_formula_sum   'Mg2 Sc1 Mn1'
_cell_volume   80.06
_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  0.73  0.11  1.0
  Mg  Mg1  1  0.0  0.74  0.59  1.0
  Sc  Sc2  1  0.0  0.45  0.46  1.0
  Mn  Mn3  1  0.0  0.27  0.41  1.0

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