data_Tm2ZrCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2ZrCd
_chemical_formula_sum   'Tm2 Zr1 Cd1'
_cell_volume   100.29
_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  0.84  0.84  0.84  1.0
  Tm  Tm2  1  0.53  0.53  0.53  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.69  0.69  0.69  1.0

data_Tm2ZrCd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tm2ZrCd
_chemical_formula_sum   'Tm6 Zr3 Cd3'
_cell_volume   300.87
_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  0.16  1.0
  Tm  Tm1  3  0.0  0.0  0.47  1.0
  Zr  Zr2  3  0.0  0.0  0.0  1.0
  Cd  Cd3  3  0.0  0.0  0.31  1.0

Tm Tm Zr Cd
Tm2ZrCd crystallizes in the trigonal R3m space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a distorted linear geometry to one Zr(1) and one Cd(1) atom. The Tm(1)-Zr(1) bond length is 2.00 Å. The Tm(1)-Cd(1) bond length is 2.00 Å. In the second Tm site, Tm(2) is bonded in a single-bond geometry to one Cd(1) atom. The Tm(2)-Cd(1) bond length is 2.00 Å. Zr(1) is bonded to one Tm(1) and three equivalent Cd(1) atoms to form distorted corner-sharing ZrTmCd3 trigonal pyramids. All Zr(1)-Cd(1) bond lengths are 3.02 Å. Cd(1) is bonded in a distorted linear geometry to one Tm(1), one Tm(2), and three equivalent Zr(1) atoms.