data_TlVMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   135.54
_cell_angle_beta   135.54
_cell_angle_gamma   64.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlVMo2
_chemical_formula_sum   'Tl1 V1 Mo2'
_cell_volume   66.99
_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  0.37  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.96  0.0  0.19  1.0
  Mo  Mo1  1  0.0  0.96  0.19  1.0

data_TlVMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   122.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlVMo2
_chemical_formula_sum   'Tl2 V2 Mo4'
_cell_volume   133.97
_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  0.0  0.0  0.37  1.0
  V  V1  2  0.0  0.0  0.0  1.0
  Mo  Mo2  4  0.02  0.02  0.23  1.0

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