data_ScTa2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   146.24
_cell_angle_beta   127.69
_cell_angle_gamma   63.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTa2Fe
_chemical_formula_sum   'Sc1 Ta2 Fe1'
_cell_volume   66.06
_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  0.6  1.0
  Ta  Ta2  1  0.55  0.0  0.06  1.0
  Ta  Ta3  1  0.0  0.0  0.49  1.0
  Fe  Fe0  1  0.55  0.0  0.45  1.0

data_ScTa2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.7
_cell_length_c   5.34
_cell_angle_alpha   116.15
_cell_angle_beta   106.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTa2Fe
_chemical_formula_sum   'Sc1 Ta2 Fe1'
_cell_volume   66.06
_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  0.6  0.6  1.0
  Ta  Ta1  1  0.0  0.06  0.51  1.0
  Ta  Ta2  1  0.0  0.49  0.49  1.0
  Fe  Fe3  1  0.0  0.45  0.9  1.0

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