data_Ca2NiW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   2.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiW
_chemical_formula_sum   'Ca2 Ni1 W1'
_cell_volume   82.72
_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  0.57  0.74  0.46  1.0
  Ca  Ca1  1  0.57  0.26  0.46  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.13  0.0  0.0  1.0

data_Ca2NiW
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   110.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiW
_chemical_formula_sum   'Ca2 Ni1 W1'
_cell_volume   82.72
_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  0.46  0.57  0.26  1.0
  Ca  Ca1  1  0.46  0.57  0.74  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.13  0.0  1.0

Ca Ca Ni W
Ca2WNi crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), two equivalent W(1), and two equivalent Ni(1) atoms. Both Ca(1)-Ca(1) bond lengths are 2.92 Å. There is one shorter (2.64 Å) and one longer (2.85 Å) Ca(1)-Ca(2) bond length. There is one shorter (3.46 Å) and one longer (3.55 Å) Ca(1)-W(1) bond length. There is one shorter (2.68 Å) and one longer (2.80 Å) Ca(1)-Ni(1) bond length. In the second Ca site, Ca(2) is bonded in a 2-coordinate geometry to two equivalent Ca(1) and two equivalent W(1) atoms. There is one shorter (2.68 Å) and one longer (2.80 Å) Ca(2)-W(1) bond length. W(1) is bonded in a distorted single-bond geometry to two equivalent Ca(1), two equivalent Ca(2), and one Ni(1) atom. The W(1)-Ni(1) bond length is 0.72 Å. Ni(1) is bonded in a single-bond geometry to two equivalent Ca(1) and one W(1) atom.