data_Sr2CaW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.32
_cell_length_b   12.32
_cell_length_c   12.32
_cell_angle_alpha   16.63
_cell_angle_beta   16.63
_cell_angle_gamma   16.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaW
_chemical_formula_sum   'Sr2 Ca1 W1'
_cell_volume   133.48
_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
  Sr  Sr1  1  0.0  0.0  0.57  1.0
  Sr  Sr2  1  0.0  0.0  0.86  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.0  0.22  1.0

data_Sr2CaW
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.17
_cell_length_b   3.56
_cell_length_c   12.32
_cell_angle_alpha   90.0
_cell_angle_beta   99.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2CaW
_chemical_formula_sum   'Sr4 Ca2 W2'
_cell_volume   266.95
_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
  Sr  Sr0  2  0.0  0.0  0.14  1.0
  Sr  Sr1  2  0.0  0.0  0.43  1.0
  Ca  Ca2  2  0.0  0.0  0.0  1.0
  W  W3  2  0.0  0.0  0.78  1.0

Sr Sr Ca W
Sr Sr Ca W 0 0 o + - 0 0 + - o 0 0 + o - 0 1 o o o 1 2 o o + 2 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 
Sr2CaW crystallizes in the monoclinic Cm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one Sr(2), six equivalent Sr(1), and one W(1) atom to form a mixture of distorted edge and corner-sharing SrSr7W hexagonal bipyramids. The Sr(1)-Sr(2) bond length is 3.64 Å. All Sr(1)-Sr(1) bond lengths are 3.56 Å. The Sr(1)-W(1) bond length is 4.34 Å. In the second Sr site, Sr(2) is bonded in a single-bond geometry to one Sr(1) and one Ca(1) atom. The Sr(2)-Ca(1) bond length is 1.67 Å. Ca(1) is bonded in a linear geometry to one Sr(2) and one W(1) atom. The Ca(1)-W(1) bond length is 2.67 Å. W(1) is bonded in a single-bond geometry to one Sr(1) and one Ca(1) atom.