data_AlTlSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   6.24
_cell_angle_alpha   103.32
_cell_angle_beta   103.32
_cell_angle_gamma   47.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTlSi2
_chemical_formula_sum   'Al1 Tl1 Si2'
_cell_volume   89.2
_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  0.0  1.0
  Tl  Tl3  1  0.31  0.0  0.02  1.0
  Si  Si1  1  0.82  0.0  0.85  1.0
  Si  Si2  1  0.8  0.0  0.19  1.0

data_AlTlSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   4.47
_cell_length_c   6.24
_cell_angle_alpha   103.32
_cell_angle_beta   90.0
_cell_angle_gamma   113.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTlSi2
_chemical_formula_sum   'Al1 Tl1 Si2'
_cell_volume   89.2
_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  0.0  1.0
  Tl  Tl1  1  0.0  0.69  0.98  1.0
  Si  Si2  1  0.0  0.18  0.15  1.0
  Si  Si3  1  0.0  0.2  0.81  1.0

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