data_TlCo2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   143.59
_cell_angle_beta   129.72
_cell_angle_gamma   63.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCo2Au
_chemical_formula_sum   'Tl1 Co2 Au1'
_cell_volume   64.47
_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
  Tl  Tl3  1  0.63  0.0  0.32  1.0
  Co  Co1  1  0.63  0.0  0.25  1.0
  Co  Co2  1  0.0  0.0  0.93  1.0
  Au  Au0  1  0.0  0.0  0.82  1.0

data_TlCo2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.44
_cell_length_c   5.23
_cell_angle_alpha   115.14
_cell_angle_beta   108.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCo2Au
_chemical_formula_sum   'Tl1 Co2 Au1'
_cell_volume   64.47
_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
  Tl  Tl0  1  0.0  0.32  0.69  1.0
  Co  Co1  1  0.0  0.25  0.62  1.0
  Co  Co2  1  0.0  0.93  0.93  1.0
  Au  Au3  1  0.0  0.82  0.82  1.0

Tl Co Co Au
Tl Co Co Au 0 1 o o o 2 3 o o o 