data_Cs2TmNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   6.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2TmNi
_chemical_formula_sum   'Cs2 Tm1 Ni1'
_cell_volume   164.52
_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  0.52  0.52  0.52  1.0
  Cs  Cs1  1  0.17  0.17  0.17  1.0
  Tm  Tm3  1  0.35  0.35  0.35  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0

data_Cs2TmNi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   15.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cs2TmNi
_chemical_formula_sum   'Cs6 Tm3 Ni3'
_cell_volume   493.55
_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  0.48  1.0
  Cs  Cs1  3  0.0  0.0  0.83  1.0
  Tm  Tm2  3  0.0  0.0  0.65  1.0
  Ni  Ni3  3  0.0  0.0  0.0  1.0

Cs Cs Tm Ni
Cs Cs Tm Ni 0 2 o o o 1 3 o o o 1 2 o o o 
Cs2TmNi crystallizes in the trigonal R3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted single-bond geometry to one Tm(1) atom. The Cs(1)-Tm(1) bond length is 2.63 Å. In the second Cs site, Cs(2) is bonded in a linear geometry to one Tm(1) and one Ni(1) atom. The Cs(2)-Tm(1) bond length is 2.63 Å. The Cs(2)-Ni(1) bond length is 2.63 Å. Tm(1) is bonded to one Cs(1), one Cs(2), and three equivalent Ni(1) atoms to form distorted corner-sharing TmCs2Ni3 trigonal bipyramids. All Tm(1)-Ni(1) bond lengths are 3.56 Å. Ni(1) is bonded in a distorted single-bond geometry to one Cs(2) and three equivalent Tm(1) atoms.