data_ScMnFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   2.66
_cell_angle_alpha   99.73
_cell_angle_beta   99.73
_cell_angle_gamma   114.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnFe2
_chemical_formula_sum   'Sc1 Mn1 Fe2'
_cell_volume   52.75
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.59  0.0  0.0  1.0
  Fe  Fe0  1  0.88  0.02  0.26  1.0
  Fe  Fe1  1  0.88  0.98  0.26  1.0

data_ScMnFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.66
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   114.78
_cell_angle_beta   99.73
_cell_angle_gamma   99.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnFe2
_chemical_formula_sum   'Sc1 Mn1 Fe2'
_cell_volume   52.75
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.59  0.0  1.0
  Fe  Fe2  1  0.26  0.88  0.02  1.0
  Fe  Fe3  1  0.26  0.88  0.98  1.0

Sc Mn Fe Fe
Sc Mn Fe Fe 0 3 - - o 0 2 - o o 1 3 o - o 1 2 o o o 2 3 o - o 