data_CsTm2Lu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   5.88
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsTm2Lu
_chemical_formula_sum   'Cs1 Tm2 Lu1'
_cell_volume   143.67
_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
  Cs  Cs0  1  0.0  0.0  0.0  1.0
  Tm  Tm2  1  0.24  0.24  0.24  1.0
  Tm  Tm3  1  0.08  0.08  0.08  1.0
  Lu  Lu1  1  0.16  0.16  0.16  1.0

data_CsTm2Lu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   14.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CsTm2Lu
_chemical_formula_sum   'Cs3 Tm6 Lu3'
_cell_volume   431.0
_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
  Cs  Cs0  3  0.0  0.0  0.0  1.0
  Tm  Tm1  3  0.0  0.0  0.76  1.0
  Tm  Tm2  3  0.0  0.0  0.92  1.0
  Lu  Lu3  3  0.0  0.0  0.84  1.0

Cs Tm Tm Lu
Cs Tm Tm Lu 0 2 o o o 1 3 o o o 2 3 o o o 
CsLuTm2 crystallizes in the trigonal R3m space group. Cs(1) is bonded in a single-bond geometry to one Tm(2) and three equivalent Tm(1) atoms. The Cs(1)-Tm(2) bond length is 1.13 Å. All Cs(1)-Tm(1) bond lengths are 3.68 Å. Lu(1) is bonded in a linear geometry to one Tm(1) and one Tm(2) atom. The Lu(1)-Tm(1) bond length is 1.13 Å. The Lu(1)-Tm(2) bond length is 1.13 Å. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to three equivalent Cs(1) and one Lu(1) atom to form distorted corner-sharing TmCs3Lu tetrahedra. In the second Tm site, Tm(2) is bonded in a distorted linear geometry to one Cs(1) and one Lu(1) atom.