data_MnTlAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   3.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTlAu2
_chemical_formula_sum   'Mn1 Tl1 Au2'
_cell_volume   78.94
_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
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.98  0.0  0.0  1.0
  Au  Au0  1  0.49  0.91  0.74  1.0
  Au  Au1  1  0.49  0.09  0.74  1.0

data_MnTlAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   104.06
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTlAu2
_chemical_formula_sum   'Mn1 Tl1 Au2'
_cell_volume   78.94
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  -0.0  0.98  0.0  1.0
  Au  Au2  1  0.74  0.49  0.09  1.0
  Au  Au3  1  0.74  0.49  0.91  1.0

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