data_CaTm2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTm2Sn
_chemical_formula_sum   'Ca1 Tm2 Sn1'
_cell_volume   111.29
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Tm  Tm2  1  0.73  0.73  0.73  1.0
  Tm  Tm3  1  0.91  0.91  0.91  1.0
  Sn  Sn1  1  0.82  0.82  0.82  1.0

data_CaTm2Sn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   13.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaTm2Sn
_chemical_formula_sum   'Ca3 Tm6 Sn3'
_cell_volume   333.86
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Tm  Tm1  3  0.0  0.0  0.09  1.0
  Tm  Tm2  3  0.0  0.0  0.27  1.0
  Sn  Sn3  3  0.0  0.0  0.18  1.0

Ca Tm Tm Sn
Ca Tm Tm Sn 0 2 - - - 1 3 o o o 2 3 o o o 
CaTm2Sn is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three CaTm2Sn clusters. Ca(1) is bonded in a single-bond geometry to one Tm(2) atom. The Ca(1)-Tm(2) bond length is 1.21 Å. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a single-bond geometry to one Sn(1) atom. The Tm(1)-Sn(1) bond length is 1.21 Å. In the second Tm site, Tm(2) is bonded in a linear geometry to one Ca(1) and one Sn(1) atom. The Tm(2)-Sn(1) bond length is 1.21 Å. Sn(1) is bonded in a linear geometry to one Tm(1) and one Tm(2) atom.