data_TaVAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   132.53
_cell_angle_beta   132.53
_cell_angle_gamma   69.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaVAu2
_chemical_formula_sum   'Ta1 V1 Au2'
_cell_volume   67.73
_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  0.02  0.07  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.02  0.0  0.07  1.0
  Au  Au1  1  0.0  0.0  0.13  1.0

data_TaVAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   5.03
_cell_angle_alpha   113.74
_cell_angle_beta   113.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaVAu2
_chemical_formula_sum   'Ta1 V1 Au2'
_cell_volume   67.73
_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  0.96  0.02  0.96  1.0
  V  V1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.87  0.0  0.87  1.0
  Au  Au3  1  0.93  0.0  0.96  1.0

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