data_ScTe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86
_cell_length_b   3.8
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   98.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTe2Au
_chemical_formula_sum   'Sc1 Te2 Au1'
_cell_volume   101.07
_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
  Te  Te2  1  0.25  0.9  0.63  1.0
  Te  Te3  1  0.65  0.9  0.26  1.0
  Au  Au0  1  0.52  0.0  0.44  1.0

data_ScTe2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   3.86
_cell_length_c   6.95
_cell_angle_alpha   98.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTe2Au
_chemical_formula_sum   'Sc1 Te2 Au1'
_cell_volume   101.07
_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
  Te  Te1  1  0.1  0.35  0.74  1.0
  Te  Te2  1  0.1  0.75  0.37  1.0
  Au  Au3  1  0.0  0.48  0.56  1.0

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