data_TlCrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   5.51
_cell_angle_alpha   100.6
_cell_angle_beta   100.6
_cell_angle_gamma   37.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCrAu2
_chemical_formula_sum   'Tl1 Cr1 Au2'
_cell_volume   74.27
_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  0.53  0.0  0.4  1.0
  Cr  Cr2  1  0.93  0.0  0.93  1.0
  Au  Au0  1  0.95  0.0  0.27  1.0
  Au  Au1  1  0.41  0.0  0.91  1.0

data_TlCrAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.75
_cell_length_c   5.51
_cell_angle_alpha   100.6
_cell_angle_beta   90.0
_cell_angle_gamma   108.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCrAu2
_chemical_formula_sum   'Tl1 Cr1 Au2'
_cell_volume   74.27
_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  0.47  0.6  1.0
  Cr  Cr1  1  0.0  0.07  0.07  1.0
  Au  Au2  1  0.0  0.05  0.73  1.0
  Au  Au3  1  0.0  0.59  0.09  1.0

Tl Cr Au Au
Tl Cr Au Au 0 3 o o - 0 2 - o o 0 2 o o o 1 2 o o + 1 3 + o o 1 3 o o o 2 3 o o - 