data_AlTlSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   6.55
_cell_angle_alpha   104.11
_cell_angle_beta   104.11
_cell_angle_gamma   52.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTlSi2
_chemical_formula_sum   'Al1 Tl1 Si2'
_cell_volume   85.38
_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  0.52  0.0  0.19  1.0
  Tl  Tl3  1  0.74  0.0  0.13  1.0
  Si  Si1  1  0.04  0.0  0.14  1.0
  Si  Si2  1  0.09  0.0  0.01  1.0

data_AlTlSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   4.12
_cell_length_c   6.55
_cell_angle_alpha   104.11
_cell_angle_beta   90.0
_cell_angle_gamma   116.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTlSi2
_chemical_formula_sum   'Al1 Tl1 Si2'
_cell_volume   85.38
_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  0.48  0.81  1.0
  Tl  Tl1  1  0.0  0.26  0.87  1.0
  Si  Si2  1  0.0  0.91  0.99  1.0
  Si  Si3  1  0.0  0.96  0.86  1.0

Al Tl Si Si