data_ScTc2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   4.61
_cell_angle_alpha   101.74
_cell_angle_beta   101.74
_cell_angle_gamma   35.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTc2Au
_chemical_formula_sum   'Sc1 Tc2 Au1'
_cell_volume   67.82
_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  0.0  1.0
  Tc  Tc2  1  0.64  0.0  0.5  1.0
  Tc  Tc3  1  0.15  0.0  1.0  1.0
  Au  Au0  1  0.4  0.0  0.25  1.0

data_ScTc2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.61
_cell_length_c   5.12
_cell_angle_alpha   101.74
_cell_angle_beta   107.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTc2Au
_chemical_formula_sum   'Sc1 Tc2 Au1'
_cell_volume   67.82
_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
  Tc  Tc1  1  0.0  0.5  0.64  1.0
  Tc  Tc2  1  0.0  1.0  0.15  1.0
  Au  Au3  1  0.0  0.25  0.4  1.0

Sc Tc Tc Au
Sc Tc Tc Au 0 2 o o - 1 3 o o o 2 3 o o + 