data_YSc2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   3.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSc2Fe
_chemical_formula_sum   'Y1 Sc2 Fe1'
_cell_volume   85.09
_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
  Y  Y3  1  0.19  0.0  0.0  1.0
  Sc  Sc1  1  0.6  0.73  0.93  1.0
  Sc  Sc2  1  0.6  0.27  0.93  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_YSc2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   94.53
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSc2Fe
_chemical_formula_sum   'Y1 Sc2 Fe1'
_cell_volume   85.09
_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
  Y  Y0  1  0.0  0.19  0.0  1.0
  Sc  Sc1  1  0.93  0.6  0.27  1.0
  Sc  Sc2  1  0.93  0.6  0.73  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Y Sc Sc Fe
Y Sc Sc Fe 0 3 o o o 0 1 o - - 0 2 o o - 1 2 o + o 1 2 o o o 1 3 + + + 2 3 + o + 