data_TlV2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   132.25
_cell_angle_beta   132.25
_cell_angle_gamma   69.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlV2Ir
_chemical_formula_sum   'Tl1 V2 Ir1'
_cell_volume   63.56
_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  0.99  0.01  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.99  0.0  0.01  1.0
  Ir  Ir0  1  0.0  0.0  0.03  1.0

data_TlV2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   124.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlV2Ir
_chemical_formula_sum   'Tl2 V4 Ir2'
_cell_volume   127.13
_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  0.49  0.5  0.97  1.0
  V  V1  2  0.0  0.0  0.97  1.0
  V  V2  2  0.01  0.0  0.0  1.0
  Ir  Ir3  2  0.49  0.5  0.97  1.0

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