data_TaCo2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.84
_cell_angle_alpha   102.45
_cell_angle_beta   102.45
_cell_angle_gamma   38.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCo2Au
_chemical_formula_sum   'Ta1 Co2 Au1'
_cell_volume   58.67
_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  0.0  0.0  0.0  1.0
  Co  Co1  1  0.07  0.0  0.03  1.0
  Co  Co2  1  0.33  0.0  0.68  1.0
  Au  Au0  1  0.7  0.0  0.36  1.0

data_TaCo2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.5
_cell_length_c   4.84
_cell_angle_alpha   102.45
_cell_angle_beta   90.0
_cell_angle_gamma   109.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCo2Au
_chemical_formula_sum   'Ta1 Co2 Au1'
_cell_volume   58.67
_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  0.0  0.0  1.0
  Co  Co1  1  0.0  0.67  0.32  1.0
  Co  Co2  1  0.0  0.93  0.97  1.0
  Au  Au3  1  0.0  0.3  0.64  1.0

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