data_Ta2VAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   140.24
_cell_angle_beta   128.91
_cell_angle_gamma   66.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2VAu
_chemical_formula_sum   'Ta2 V1 Au1'
_cell_volume   67.4
_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  Ta1  1  0.76  0.0  0.06  1.0
  Ta  Ta2  1  0.0  0.23  0.26  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.31  1.0

data_Ta2VAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   4.45
_cell_length_c   5.16
_cell_angle_alpha   115.54
_cell_angle_beta   109.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2VAu
_chemical_formula_sum   'Ta2 V1 Au1'
_cell_volume   67.4
_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  0.0  0.06  0.3  1.0
  Ta  Ta1  1  0.77  0.03  0.03  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.31  0.31  1.0

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