data_Te2AsAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77
_cell_length_b   6.77
_cell_length_c   4.06
_cell_angle_alpha   92.68
_cell_angle_beta   92.68
_cell_angle_gamma   34.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2AsAu
_chemical_formula_sum   'Te2 As1 Au1'
_cell_volume   105.94
_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
  Te  Te2  1  0.76  0.0  0.05  1.0
  Te  Te3  1  0.4  0.0  0.84  1.0
  As  As0  1  0.74  0.0  0.36  1.0
  Au  Au1  1  0.11  0.0  0.84  1.0

data_Te2AsAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   4.06
_cell_length_c   6.77
_cell_angle_alpha   92.68
_cell_angle_beta   107.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2AsAu
_chemical_formula_sum   'Te2 As1 Au1'
_cell_volume   105.94
_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
  Te  Te0  1  0.0  0.05  0.76  1.0
  Te  Te1  1  0.0  0.84  0.4  1.0
  As  As2  1  0.0  0.36  0.74  1.0
  Au  Au3  1  0.0  0.84  0.11  1.0

Te Te As Au
Te Te As Au 0 2 o o o 1 3 o o o 