data_TlVAg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   5.82
_cell_angle_alpha   148.35
_cell_angle_beta   130.86
_cell_angle_gamma   59.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlVAg2
_chemical_formula_sum   'Tl1 V1 Ag2'
_cell_volume   77.48
_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  Tl2  1  0.0  0.0  0.05  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.59  0.0  0.38  1.0
  Ag  Ag1  1  0.0  0.42  0.67  1.0

data_TlVAg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.84
_cell_length_c   5.82
_cell_angle_alpha   114.57
_cell_angle_beta   105.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlVAg2
_chemical_formula_sum   'Tl1 V1 Ag2'
_cell_volume   77.48
_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  0.05  0.05  1.0
  V  V1  1  0.0  0.0  0.0  1.0
  Ag  Ag2  1  0.0  0.38  0.79  1.0
  Ag  Ag3  1  0.58  0.25  0.25  1.0

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