data_CaTmW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTmW2
_chemical_formula_sum   'Ca1 Tm1 W2'
_cell_volume   85.01
_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  Tm1  1  0.49  0.49  0.49  1.0
  W  W2  1  0.23  0.23  0.23  1.0
  W  W3  1  0.74  0.74  0.74  1.0

data_CaTmW2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   12.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaTmW2
_chemical_formula_sum   'Ca3 Tm3 W6'
_cell_volume   255.02
_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  0.51  1.0
  W  W2  3  0.0  0.0  0.26  1.0
  W  W3  3  0.0  0.0  0.77  1.0

Ca Tm W W
CaTmW2 is Heusler structured and crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted body-centered cubic geometry to four equivalent W(1) and four equivalent W(2) atoms. There is one shorter (2.84 Å) and three longer (3.09 Å) Ca(1)-W(1) bond lengths. There are three shorter (3.00 Å) and one longer (3.08 Å) Ca(1)-W(2) bond length. Tm(1) is bonded in a body-centered cubic geometry to four equivalent W(1) and four equivalent W(2) atoms. There are three shorter (3.00 Å) and one longer (3.08 Å) Tm(1)-W(1) bond length. There are three shorter (3.00 Å) and one longer (3.08 Å) Tm(1)-W(2) bond length. There are two inequivalent W sites. In the first W site, W(1) is bonded in a body-centered cubic geometry to four equivalent Ca(1) and four equivalent Tm(1) atoms. In the second W site, W(2) is bonded in a body-centered cubic geometry to four equivalent Ca(1) and four equivalent Tm(1) atoms.