data_ScV2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.56
_cell_length_b   8.56
_cell_length_c   8.56
_cell_angle_alpha   19.18
_cell_angle_beta   19.18
_cell_angle_gamma   19.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScV2Fe
_chemical_formula_sum   'Sc1 V2 Fe1'
_cell_volume   59.19
_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  Sc1  1  0.0  0.0  0.17  1.0
  V  V2  1  0.0  0.0  0.19  1.0
  V  V3  1  0.0  0.0  0.07  1.0
  Fe  Fe0  1  0.0  0.0  0.36  1.0

data_ScV2Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.94
_cell_length_b   2.85
_cell_length_c   8.56
_cell_angle_alpha   90.0
_cell_angle_beta   101.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScV2Fe
_chemical_formula_sum   'Sc2 V4 Fe2'
_cell_volume   118.39
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.83  1.0
  V  V1  2  0.0  0.0  0.81  1.0
  V  V2  2  0.0  0.0  0.93  1.0
  Fe  Fe3  2  0.0  0.0  0.64  1.0

Sc V V Fe
Sc V V Fe 0 1 o o o 0 2 o o o 0 3 o o o 1 3 o o o 