data_ScZnFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   143.87
_cell_angle_beta   143.87
_cell_angle_gamma   52.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScZnFe
_chemical_formula_sum   'Sc1 Zn1 Fe1'
_cell_volume   45.77
_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  0.18  1.0
  Zn  Zn2  1  0.0  0.0  0.91  1.0
  Fe  Fe0  1  0.0  0.0  0.07  1.0

data_ScZnFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   116.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScZnFe
_chemical_formula_sum   'Sc2 Zn2 Fe2'
_cell_volume   91.53
_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  0.18  0.0  0.18  1.0
  Zn  Zn1  2  0.41  0.5  0.91  1.0
  Fe  Fe2  2  0.07  0.0  0.07  1.0

Sc Zn Fe