data_Ta2AsAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   144.89
_cell_angle_beta   128.83
_cell_angle_gamma   63.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2AsAu
_chemical_formula_sum   'Ta2 As1 Au1'
_cell_volume   69.76
_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
  Ta  Ta2  1  0.0  0.0  0.16  1.0
  Ta  Ta3  1  0.63  0.0  0.49  1.0
  As  As0  1  0.0  0.0  0.55  1.0
  Au  Au1  1  0.0  0.33  0.15  1.0

data_Ta2AsAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   4.66
_cell_length_c   5.4
_cell_angle_alpha   115.58
_cell_angle_beta   107.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2AsAu
_chemical_formula_sum   'Ta2 As1 Au1'
_cell_volume   69.76
_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
  Ta  Ta0  1  0.14  0.51  0.14  1.0
  Ta  Ta1  1  0.84  0.84  0.84  1.0
  As  As2  1  0.45  0.45  0.45  1.0
  Au  Au3  1  0.85  0.18  0.18  1.0

Ta Ta As Au
Ta Ta As Au 0 3 o o o 0 2 o o o 1 2 + o o 1 3 + o + 2 3 o o + 2 3 o - o 