data_TlV2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   133.11
_cell_angle_beta   133.11
_cell_angle_gamma   68.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlV2Hg
_chemical_formula_sum   'Tl1 V2 Hg1'
_cell_volume   70.48
_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  Tl1  1  0.0  0.0  0.24  1.0
  V  V2  1  0.0  0.04  0.12  1.0
  V  V3  1  0.04  0.0  0.12  1.0
  Hg  Hg0  1  0.0  0.0  0.0  1.0

data_TlV2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   124.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlV2Hg
_chemical_formula_sum   'Tl2 V4 Hg2'
_cell_volume   140.96
_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
  Tl  Tl0  2  0.26  0.5  0.76  1.0
  V  V1  4  0.4  0.48  0.92  1.0
  Hg  Hg2  2  0.0  0.0  0.0  1.0

Tl V V Hg
Tl V V Hg 0 1 o o o 0 2 o o o 1 2 o o o 1 3 o o o 2 3 o o o 