data_NaTm2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTm2V
_chemical_formula_sum   'Na1 Tm2 V1'
_cell_volume   99.91
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Tm  Tm1  1  0.52  0.52  0.52  1.0
  Tm  Tm2  1  0.84  0.84  0.84  1.0
  V  V3  1  0.68  0.68  0.68  1.0

data_NaTm2V
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaTm2V
_chemical_formula_sum   'Na3 Tm6 V3'
_cell_volume   299.74
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Tm  Tm1  3  0.0  0.0  0.16  1.0
  Tm  Tm2  3  0.0  0.0  0.48  1.0
  V  V3  3  0.0  0.0  0.32  1.0

Na Tm Tm V
Na Tm Tm V 0 2 - - - 1 3 o o o 2 3 o o o 
NaTm2V crystallizes in the trigonal R3m space group. Na(1) is bonded to one Tm(2) and three equivalent V(1) atoms to form distorted NaTmV3 trigonal pyramids that share  a cornercorner with one V(1)Na3Tm2 trigonal bipyramid and corners with six equivalent Na(1)TmV3 trigonal pyramids. The Na(1)-Tm(2) bond length is 2.02 Å. All Na(1)-V(1) bond lengths are 3.01 Å. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a single-bond geometry to one V(1) atom. The Tm(1)-V(1) bond length is 2.02 Å. In the second Tm site, Tm(2) is bonded in a linear geometry to one Na(1) and one V(1) atom. The Tm(2)-V(1) bond length is 2.02 Å. V(1) is bonded to three equivalent Na(1), one Tm(1), and one Tm(2) atom to form distorted VNa3Tm2 trigonal bipyramids that share corners with six equivalent V(1)Na3Tm2 trigonal bipyramids and  a cornercorner with one Na(1)TmV3 trigonal pyramid.