data_Sc2TeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   7.15
_cell_angle_alpha   104.63
_cell_angle_beta   104.63
_cell_angle_gamma   57.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TeAu
_chemical_formula_sum   'Sc2 Te1 Au1'
_cell_volume   94.39
_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  0.79  0.0  0.84  1.0
  Sc  Sc2  1  0.21  0.0  0.0  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.5  0.0  0.42  1.0

data_Sc2TeAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   4.04
_cell_length_c   7.15
_cell_angle_alpha   104.63
_cell_angle_beta   90.0
_cell_angle_gamma   118.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TeAu
_chemical_formula_sum   'Sc2 Te1 Au1'
_cell_volume   94.39
_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  0.21  0.16  1.0
  Sc  Sc1  1  0.0  0.79  1.0  1.0
  Te  Te2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.5  0.58  1.0

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