data_CaTa2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   10.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2W
_chemical_formula_sum   'Ca1 Ta2 W1'
_cell_volume   79.74
_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  0.51  1.0
  Ta  Ta1  1  0.4  0.4  0.27  1.0
  Ta  Ta2  1  0.0  0.0  0.57  1.0
  W  W3  1  0.4  0.4  0.87  1.0

data_CaTa2W
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   10.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTa2W
_chemical_formula_sum   'Ca2 Ta4 W2'
_cell_volume   159.49
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.51  1.0
  Ta  Ta1  2  0.0  0.0  0.57  1.0
  Ta  Ta2  2  0.4  0.0  0.27  1.0
  W  W3  2  0.4  0.0  0.87  1.0

Ca Ta Ta W
Ca Ta Ta W 0 2 o o o 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 1 2 o o o 1 1 + o o 1 1 o + o 3 3 + o o 3 3 o + o 
CaTa2W crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a single-bond geometry to one Ta(2) and four equivalent Ta(1) atoms. The Ca(1)-Ta(2) bond length is 0.55 Å. There are a spread of Ca(1)-Ta(1) bond distances ranging from 2.94-3.43 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1), four equivalent Ta(1), and one W(1) atom. All Ta(1)-Ta(1) bond lengths are 2.80 Å. The Ta(1)-W(1) bond length is 4.01 Å. In the second Ta site, Ta(2) is bonded in a single-bond geometry to one Ca(1) and four equivalent W(1) atoms. There are a spread of Ta(2)-W(1) bond distances ranging from 3.49-3.91 Å. W(1) is bonded in a 9-coordinate geometry to one Ta(1), four equivalent Ta(2), and four equivalent W(1) atoms. All W(1)-W(1) bond lengths are 2.80 Å.