data_Al2TlAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19
_cell_length_b   7.19
_cell_length_c   7.19
_cell_angle_alpha   150.41
_cell_angle_beta   150.38
_cell_angle_gamma   42.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2TlAs
_chemical_formula_sum   'Al2 Tl1 As1'
_cell_volume   90.67
_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  0.33  1.0
  Al  Al1  1  0.0  0.84  0.31  1.0
  Tl  Tl3  1  0.84  0.0  0.08  1.0
  As  As2  1  0.0  0.0  0.11  1.0

data_Al2TlAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   3.68
_cell_length_c   7.19
_cell_angle_alpha   104.81
_cell_angle_beta   104.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2TlAs
_chemical_formula_sum   'Al2 Tl1 As1'
_cell_volume   90.67
_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  0.33  0.33  1.0
  Al  Al1  1  0.16  0.47  0.47  1.0
  Tl  Tl2  1  0.0  0.08  0.24  1.0
  As  As3  1  0.0  0.11  0.11  1.0

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