data_TmV2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   4.45
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmV2Ir
_chemical_formula_sum   'Tm1 V2 Ir1'
_cell_volume   62.29
_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
  Tm  Tm1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.57  0.57  0.57  1.0
  V  V3  1  0.72  0.72  0.72  1.0
  Ir  Ir0  1  0.15  0.15  0.15  1.0

data_TmV2Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   10.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TmV2Ir
_chemical_formula_sum   'Tm3 V6 Ir3'
_cell_volume   186.86
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Tm  Tm0  3  0.0  0.0  0.0  1.0
  V  V1  3  0.0  0.0  0.28  1.0
  V  V2  3  0.0  0.0  0.43  1.0
  Ir  Ir3  3  0.0  0.0  0.85  1.0

Tm V V Ir
Tm V V Ir 0 3 o o o 1 2 o o o 
TmV2Ir crystallizes in the trigonal R3m space group. Tm(1) is bonded in a single-bond geometry to three equivalent V(1) and one Ir(1) atom. All Tm(1)-V(1) bond lengths are 2.76 Å. The Tm(1)-Ir(1) bond length is 1.59 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 7-coordinate geometry to three equivalent Tm(1), one V(2), and three equivalent Ir(1) atoms. The V(1)-V(2) bond length is 1.59 Å. All V(1)-Ir(1) bond lengths are 2.76 Å. In the second V site, V(2) is bonded in a 1-coordinate geometry to one V(1) atom. Ir(1) is bonded in a single-bond geometry to one Tm(1) and three equivalent V(1) atoms.