data_Ca2ScW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   127.5
_cell_angle_beta   127.5
_cell_angle_gamma   77.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScW
_chemical_formula_sum   'Ca2 Sc1 W1'
_cell_volume   98.21
_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
  Ca  Ca1  1  0.41  0.0  0.12  1.0
  Sc  Sc2  1  0.0  0.0  0.24  1.0
  W  W3  1  0.0  0.41  0.12  1.0

data_Ca2ScW
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   5.44
_cell_angle_alpha   116.25
_cell_angle_beta   116.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScW
_chemical_formula_sum   'Ca2 Sc1 W1'
_cell_volume   98.21
_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
  Ca  Ca1  1  0.12  0.72  0.72  1.0
  Sc  Sc2  1  0.24  0.24  0.24  1.0
  W  W3  1  0.72  0.12  0.72  1.0

Ca Ca Sc W
Ca Ca Sc W 0 2 o o o 0 1 o o o 0 3 o o o 
Ca2ScW crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted water-like geometry to one Ca(2), one Sc(1), and one W(1) atom. The Ca(1)-Ca(2) bond length is 1.88 Å. The Ca(1)-Sc(1) bond length is 1.32 Å. The Ca(1)-W(1) bond length is 1.88 Å. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one Ca(1), one Sc(1), and three equivalent W(1) atoms. The Ca(2)-Sc(1) bond length is 2.88 Å. There is one shorter (2.76 Å) and two longer (3.46 Å) Ca(2)-W(1) bond lengths. Sc(1) is bonded in a distorted single-bond geometry to one Ca(1) and one Ca(2) atom. W(1) is bonded in a distorted single-bond geometry to one Ca(1) and three equivalent Ca(2) atoms.