data_Ta2AuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   2.9
_cell_angle_alpha   101.25
_cell_angle_beta   101.25
_cell_angle_gamma   113.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2AuCl
_chemical_formula_sum   'Ta2 Au1 Cl1'
_cell_volume   72.21
_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  0.96  0.26  0.35  1.0
  Ta  Ta3  1  0.96  0.74  0.35  1.0
  Au  Au0  1  0.95  0.0  0.0  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_Ta2AuCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   113.85
_cell_angle_beta   101.25
_cell_angle_gamma   101.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2AuCl
_chemical_formula_sum   'Ta2 Au1 Cl1'
_cell_volume   72.21
_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  0.35  0.96  0.26  1.0
  Ta  Ta1  1  0.35  0.96  0.74  1.0
  Au  Au2  1  0.0  0.95  0.0  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ta Ta Au Cl
Ta Ta Au Cl 0 3 + o o 0 2 o o o 1 3 + + o 1 3 + + + 1 2 o + o 1 2 o + + 2 3 + o o 