data_ScTc2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   133.38
_cell_angle_beta   126.87
_cell_angle_gamma   73.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTc2Au
_chemical_formula_sum   'Sc1 Tc2 Au1'
_cell_volume   66.21
_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  0.96  1.0
  Tc  Tc2  1  0.93  0.0  0.13  1.0
  Tc  Tc3  1  0.0  0.0  0.79  1.0
  Au  Au0  1  0.93  0.0  0.87  1.0

data_ScTc2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   4.37
_cell_length_c   4.89
_cell_angle_alpha   116.56
_cell_angle_beta   113.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTc2Au
_chemical_formula_sum   'Sc1 Tc2 Au1'
_cell_volume   66.21
_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  0.04  0.04  0.04  1.0
  Tc  Tc1  1  0.21  0.21  0.21  1.0
  Tc  Tc2  1  0.81  0.87  0.81  1.0
  Au  Au3  1  0.06  0.13  0.06  1.0

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