data_Al2TlMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.01
_cell_angle_alpha   96.99
_cell_angle_beta   96.99
_cell_angle_gamma   32.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2TlMo
_chemical_formula_sum   'Al2 Tl1 Mo1'
_cell_volume   72.15
_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  0.06  0.0  0.03  1.0
  Al  Al1  1  0.4  0.0  0.34  1.0
  Tl  Tl3  1  0.94  0.0  0.74  1.0
  Mo  Mo2  1  0.6  0.0  0.34  1.0

data_Al2TlMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   5.01
_cell_length_c   5.19
_cell_angle_alpha   96.99
_cell_angle_beta   106.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2TlMo
_chemical_formula_sum   'Al2 Tl1 Mo1'
_cell_volume   72.15
_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  0.03  0.06  1.0
  Al  Al1  1  0.0  0.34  0.4  1.0
  Tl  Tl2  1  0.0  0.74  0.94  1.0
  Mo  Mo3  1  0.0  0.34  0.6  1.0

Al Al Tl Mo