data_TaNi2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   4.02
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   100.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNi2Au
_chemical_formula_sum   'Ta1 Ni2 Au1'
_cell_volume   57.16
_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  Ta3  1  0.17  0.0  0.38  1.0
  Ni  Ni1  1  0.31  0.0  0.01  1.0
  Ni  Ni2  1  0.87  0.01  0.31  1.0
  Au  Au0  1  0.75  0.01  0.96  1.0

data_TaNi2Au
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.78
_cell_length_b   4.02
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   100.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TaNi2Au
_chemical_formula_sum   'Ta1 Ni2 Au1'
_cell_volume   57.16
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.17  0.0  0.38  1.0
  Ni  Ni1  1  0.31  0.0  0.01  1.0
  Ni  Ni2  1  0.87  0.0  0.31  1.0
  Au  Au3  1  0.75  0.0  0.96  1.0

Ta Ni Ni Au
Ta Ni Ni Au 0 2 - o o 1 3 - o - 1 3 o o - 