data_CaW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49
_cell_length_b   8.49
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   161.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaW2
_chemical_formula_sum   'Ca2 W4'
_cell_volume   113.48
_cell_formula_units_Z   2
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  0.35  0.99  0.77  1.0
  Ca  Ca1  1  0.35  0.01  0.26  1.0
  W  W2  1  0.35  0.43  0.77  1.0
  W  W3  1  0.35  0.52  0.77  1.0
  W  W4  1  0.35  0.48  0.26  1.0
  W  W5  1  0.35  0.57  0.26  1.0

data_CaW2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.69
_cell_length_b   5.03
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   99.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaW2
_chemical_formula_sum   'Ca2 W4'
_cell_volume   113.48
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.01  0.26  0.51  1.0
  W  W1  2  0.43  0.74  0.93  1.0
  W  W2  2  0.48  0.26  0.98  1.0

Ca Ca W W W W
CaW2 crystallizes in the triclinic P-1 space group. Ca(1) is bonded to four equivalent Ca(1), one W(1), and one W(2) atom to form a mixture of edge and corner-sharing CaCa4W2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are a spread of Ca(1)-Ca(1) bond distances ranging from 2.45-2.69 Å. The Ca(1)-W(1) bond length is 3.73 Å. The Ca(1)-W(2) bond length is 3.99 Å. There are two inequivalent W sites. In the first W site, W(1) is bonded in a single-bond geometry to one Ca(1) and one W(2) atom. The W(1)-W(2) bond length is 0.77 Å. In the second W site, W(2) is bonded in a single-bond geometry to one Ca(1) and one W(1) atom.