data_AlTlSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   4.19
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTlSi2
_chemical_formula_sum   'Al1 Tl1 Si2'
_cell_volume   75.46
_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
  Al  Al0  1  0.0  0.0  0.65  1.0
  Tl  Tl3  1  0.51  0.1  0.96  1.0
  Si  Si1  1  0.51  0.1  0.02  1.0
  Si  Si2  1  0.0  0.0  0.31  1.0

data_AlTlSi2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.19
_cell_length_b   3.02
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   AlTlSi2
_chemical_formula_sum   'Al1 Tl1 Si2'
_cell_volume   75.46
_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
  Al  Al0  1  0.0  0.0  0.65  1.0
  Tl  Tl1  1  0.1  0.5  0.96  1.0
  Si  Si2  1  0.0  0.0  0.31  1.0
  Si  Si3  1  0.1  0.5  0.02  1.0

Al Tl Si Si
Al Tl Si Si 0 1 - o o 0 1 o o o 0 3 o o o 1 2 o o + 1 3 + o + 2 3 + o o 2 3 o o o 