data_AlTl2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.82
_cell_length_b   10.82
_cell_length_c   10.82
_cell_angle_alpha   17.54
_cell_angle_beta   17.54
_cell_angle_gamma   17.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTl2As
_chemical_formula_sum   'Al1 Tl2 As1'
_cell_volume   100.3
_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  Tl2  1  0.0  0.0  0.01  1.0
  Tl  Tl3  1  0.0  0.0  0.93  1.0
  As  As1  1  0.0  0.0  0.97  1.0

data_AlTl2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.71
_cell_length_b   3.3
_cell_length_c   10.82
_cell_angle_alpha   90.0
_cell_angle_beta   100.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlTl2As
_chemical_formula_sum   'Al2 Tl4 As2'
_cell_volume   200.61
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Tl  Tl1  2  0.0  0.0  0.07  1.0
  Tl  Tl2  2  0.0  0.0  0.99  1.0
  As  As3  2  0.0  0.0  0.03  1.0

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