data_Tl2VAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.32
_cell_length_b   7.32
_cell_length_c   4.02
_cell_angle_alpha   102.64
_cell_angle_beta   102.64
_cell_angle_gamma   24.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2VAs
_chemical_formula_sum   'Tl2 V1 As1'
_cell_volume   87.67
_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
  Tl  Tl1  1  0.85  0.0  0.18  1.0
  Tl  Tl2  1  0.56  0.0  0.74  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.7  0.0  0.96  1.0

data_Tl2VAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.02
_cell_length_c   7.32
_cell_angle_alpha   102.64
_cell_angle_beta   102.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2VAs
_chemical_formula_sum   'Tl2 V1 As1'
_cell_volume   87.67
_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
  Tl  Tl0  1  0.0  0.18  0.85  1.0
  Tl  Tl1  1  0.0  0.74  0.56  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.96  0.7  1.0

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