data_ScTe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34
_cell_length_b   7.34
_cell_length_c   7.34
_cell_angle_alpha   149.01
_cell_angle_beta   148.26
_cell_angle_gamma   44.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTe2Au
_chemical_formula_sum   'Sc1 Te2 Au1'
_cell_volume   106.79
_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  0.99  1.0
  Te  Te2  1  0.0  0.01  0.53  1.0
  Te  Te3  1  0.0  0.0  0.1  1.0
  Au  Au0  1  0.96  0.0  0.51  1.0

data_ScTe2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   4.01
_cell_length_c   7.34
_cell_angle_alpha   105.87
_cell_angle_beta   105.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTe2Au
_chemical_formula_sum   'Sc1 Te2 Au1'
_cell_volume   106.79
_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  0.01  0.01  0.01  1.0
  Te  Te1  1  0.47  0.47  0.47  1.0
  Te  Te2  1  0.9  0.9  0.9  1.0
  Au  Au3  1  0.45  0.49  0.45  1.0

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