data_Al2TlV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2TlV
_chemical_formula_sum   'Al2 Tl1 V1'
_cell_volume   70.63
_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  0.77  0.77  0.56  1.0
  Al  Al1  1  0.0  0.0  0.32  1.0
  Tl  Tl2  1  0.77  0.77  0.84  1.0
  V  V3  1  0.0  0.0  0.4  1.0

data_Al2TlV
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al2TlV
_chemical_formula_sum   'Al4 Tl2 V2'
_cell_volume   141.27
_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  0.32  1.0
  Al  Al1  2  0.27  0.5  0.56  1.0
  Tl  Tl2  2  0.27  0.5  0.84  1.0
  V  V3  2  0.0  0.0  0.4  1.0

Al Al Tl V
Al Al Tl V 0 3 + + o 0 1 + + o 0 2 o o o 1 3 o o o 