data_TaTl2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   2.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTl2V
_chemical_formula_sum   'Ta1 Tl2 V1'
_cell_volume   78.4
_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
  Ta  Ta0  1  0.97  0.0  0.0  1.0
  Tl  Tl1  1  0.49  0.79  0.49  1.0
  Tl  Tl2  1  0.49  0.21  0.49  1.0
  V  V3  1  0.0  0.0  0.0  1.0

data_TaTl2V
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.32
_cell_length_b   2.99
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   112.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TaTl2V
_chemical_formula_sum   'Ta1 Tl2 V1'
_cell_volume   78.4
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ta  Ta0  1  0.97  0.0  0.0  1.0
  Tl  Tl1  1  0.49  0.5  0.21  1.0
  Tl  Tl2  1  0.49  0.5  0.79  1.0
  V  V3  1  0.0  0.0  0.0  1.0

Ta Tl Tl V
Ta Tl Tl V 0 3 + o o 0 1 o - o 0 1 o - - 0 2 + o o 0 2 + o - 1 2 o + o 1 3 + + o 1 3 + + + 1 1 o o + 2 3 o o o 2 3 o o + 2 2 o o + 