data_ScMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   137.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMn2
_chemical_formula_sum   'Sc2 Mn4'
_cell_volume   88.46
_cell_formula_units_Z   2
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
  Sc  Sc4  1  0.87  0.93  0.23  1.0
  Sc  Sc5  1  0.87  0.07  0.69  1.0
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.0  0.46  1.0
  Mn  Mn2  1  0.87  0.45  0.69  1.0
  Mn  Mn3  1  0.87  0.55  0.23  1.0

data_ScMn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   4.92
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   111.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMn2
_chemical_formula_sum   'Sc2 Mn4'
_cell_volume   88.46
_cell_formula_units_Z   2
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
  Sc  Sc0  1  0.07  0.31  0.2  1.0
  Sc  Sc1  1  0.93  0.77  0.06  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Mn  Mn3  1  0.0  0.54  0.0  1.0
  Mn  Mn4  1  0.45  0.31  0.58  1.0
  Mn  Mn5  1  0.55  0.77  0.68  1.0

Sc Sc Mn Mn Mn Mn
Sc Sc Mn Mn Mn Mn 0 2 + + o 0 3 + + o 0 5 o o o 1 3 + o o 1 2 + o + 1 4 o o o 2 5 - - o 3 5 - - o 4 5 o o o 