The compound described by Cs2CaV2O7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to one O(2), one O(4), one O(7), two equivalent O(1), two equivalent O(5), and three equivalent O(3) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to one O(1), one O(2), one O(5), two equivalent O(4), two equivalent O(7), and three equivalent O(6) atoms. Ca(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form CaO6 octahedra that share corners with three equivalent V(1)O4 tetrahedra and corners with three equivalent V(2)O4 tetrahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form VO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra and  a cornercorner with one V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-33°. In the second V site, V(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form VO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra and  a cornercorner with one V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 9-40°. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cs(1), two equivalent Cs(2), one V(1), and one V(2) atom. In the second O site, O(5) is bonded in a 2-coordinate geometry to one Cs(2), two equivalent Cs(1), one Ca(1), and one V(2) atom. In the third O site, O(6) is bonded in a 2-coordinate geometry to three equivalent Cs(2), one Ca(1), and one V(2) atom. In the fourth O site, O(7) is bonded in a 2-coordinate geometry to one Cs(1), two equivalent Cs(2), one Ca(1), and one V(2) atom. In the fifth O site, O(1) is bonded in a 2-coordinate geometry to one Cs(2), two equivalent Cs(1), one Ca(1), and one V(1) atom. In the sixth O site, O(2) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one Ca(1), and one V(1) atom. In the seventh O site, O(3) is bonded in a 2-coordinate geometry to three equivalent Cs(1), one Ca(1), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2CaV2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.186
_cell_length_b   10.747
_cell_length_c   15.757
_cell_angle_alpha   62.922
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   932.722
_cell_formula_units_Z   4
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
  Cs  Cs0  1  0.228  0.033  0.828  1.0
  Cs  Cs1  1  0.272  0.033  0.328  1.0
  Cs  Cs2  1  0.772  0.967  0.172  1.0
  Cs  Cs3  1  0.728  0.967  0.672  1.0
  Cs  Cs4  1  0.767  0.515  0.350  1.0
  Cs  Cs5  1  0.733  0.515  0.850  1.0
  Cs  Cs6  1  0.233  0.485  0.650  1.0
  Cs  Cs7  1  0.267  0.485  0.150  1.0
  Ca  Ca8  1  0.256  0.236  0.515  1.0
  Ca  Ca9  1  0.244  0.236  0.015  1.0
  Ca  Ca10  1  0.744  0.764  0.485  1.0
  Ca  Ca11  1  0.756  0.764  0.985  1.0
  V  V12  1  0.229  0.829  0.622  1.0
  V  V13  1  0.271  0.829  0.122  1.0
  V  V14  1  0.771  0.171  0.378  1.0
  V  V15  1  0.729  0.171  0.878  1.0
  V  V16  1  0.238  0.665  0.868  1.0
  V  V17  1  0.262  0.665  0.368  1.0
  V  V18  1  0.762  0.335  0.132  1.0
  V  V19  1  0.738  0.335  0.632  1.0
  O  O20  1  0.429  0.812  0.553  1.0
  O  O21  1  0.071  0.812  0.053  1.0
  O  O22  1  0.571  0.188  0.447  1.0
  O  O23  1  0.929  0.188  0.947  1.0
  O  O24  1  0.981  0.778  0.598  1.0
  O  O25  1  0.519  0.778  0.098  1.0
  O  O26  1  0.019  0.222  0.402  1.0
  O  O27  1  0.481  0.222  0.902  1.0
  O  O28  1  0.220  0.994  0.614  1.0
  O  O29  1  0.280  0.994  0.114  1.0
  O  O30  1  0.780  0.006  0.386  1.0
  O  O31  1  0.720  0.006  0.886  1.0
  O  O32  1  0.303  0.704  0.744  1.0
  O  O33  1  0.197  0.704  0.244  1.0
  O  O34  1  0.697  0.296  0.256  1.0
  O  O35  1  0.803  0.296  0.756  1.0
  O  O36  1  1.000  0.747  0.871  1.0
  O  O37  1  0.500  0.747  0.371  1.0
  O  O38  1  0.000  0.253  0.129  1.0
  O  O39  1  0.500  0.253  0.629  1.0
  O  O40  1  0.215  0.487  0.928  1.0
  O  O41  1  0.285  0.487  0.428  1.0
  O  O42  1  0.785  0.513  0.072  1.0
  O  O43  1  0.715  0.513  0.572  1.0
  O  O44  1  0.454  0.725  0.908  1.0
  O  O45  1  0.046  0.725  0.408  1.0
  O  O46  1  0.546  0.275  0.092  1.0
  O  O47  1  0.954  0.275  0.592  1.0
[/CIF]
.
The compound described by Cs2CaV2O7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to one O(2), one O(4), one O(7), two equivalent O(1), two equivalent O(5), and three equivalent O(3) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to one O(1), one O(2), one O(5), two equivalent O(4), two equivalent O(7), and three equivalent O(6) atoms. Ca(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form CaO6 octahedra that share corners with three equivalent V(1)O4 tetrahedra and corners with three equivalent V(2)O4 tetrahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form VO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra and  a cornercorner with one V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-33°. In the second V site, V(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form VO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra and  a cornercorner with one V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 9-40°. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cs(1), two equivalent Cs(2), one V(1), and one V(2) atom. In the second O site, O(5) is bonded in a 2-coordinate geometry to one Cs(2), two equivalent Cs(1), one Ca(1), and one V(2) atom. In the third O site, O(6) is bonded in a 2-coordinate geometry to three equivalent Cs(2), one Ca(1), and one V(2) atom. In the fourth O site, O(7) is bonded in a 2-coordinate geometry to one Cs(1), two equivalent Cs(2), one Ca(1), and one V(2) atom. In the fifth O site, O(1) is bonded in a 2-coordinate geometry to one Cs(2), two equivalent Cs(1), one Ca(1), and one V(1) atom. In the sixth O site, O(2) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one Ca(1), and one V(1) atom. In the seventh O site, O(3) is bonded in a 2-coordinate geometry to three equivalent Cs(1), one Ca(1), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2CaV2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.186
_cell_length_b   10.747
_cell_length_c   15.757
_cell_angle_alpha   62.922
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   932.722
_cell_formula_units_Z   4
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
  Cs  Cs0  1  0.228  0.033  0.828  1.0
  Cs  Cs1  1  0.272  0.033  0.328  1.0
  Cs  Cs2  1  0.772  0.967  0.172  1.0
  Cs  Cs3  1  0.728  0.967  0.672  1.0
  Cs  Cs4  1  0.767  0.515  0.350  1.0
  Cs  Cs5  1  0.733  0.515  0.850  1.0
  Cs  Cs6  1  0.233  0.485  0.650  1.0
  Cs  Cs7  1  0.267  0.485  0.150  1.0
  Ca  Ca8  1  0.256  0.236  0.515  1.0
  Ca  Ca9  1  0.244  0.236  0.015  1.0
  Ca  Ca10  1  0.744  0.764  0.485  1.0
  Ca  Ca11  1  0.756  0.764  0.985  1.0
  V  V12  1  0.229  0.829  0.622  1.0
  V  V13  1  0.271  0.829  0.122  1.0
  V  V14  1  0.771  0.171  0.378  1.0
  V  V15  1  0.729  0.171  0.878  1.0
  V  V16  1  0.238  0.665  0.868  1.0
  V  V17  1  0.262  0.665  0.368  1.0
  V  V18  1  0.762  0.335  0.132  1.0
  V  V19  1  0.738  0.335  0.632  1.0
  O  O20  1  0.429  0.812  0.553  1.0
  O  O21  1  0.071  0.812  0.053  1.0
  O  O22  1  0.571  0.188  0.447  1.0
  O  O23  1  0.929  0.188  0.947  1.0
  O  O24  1  0.981  0.778  0.598  1.0
  O  O25  1  0.519  0.778  0.098  1.0
  O  O26  1  0.019  0.222  0.402  1.0
  O  O27  1  0.481  0.222  0.902  1.0
  O  O28  1  0.220  0.994  0.614  1.0
  O  O29  1  0.280  0.994  0.114  1.0
  O  O30  1  0.780  0.006  0.386  1.0
  O  O31  1  0.720  0.006  0.886  1.0
  O  O32  1  0.303  0.704  0.744  1.0
  O  O33  1  0.197  0.704  0.244  1.0
  O  O34  1  0.697  0.296  0.256  1.0
  O  O35  1  0.803  0.296  0.756  1.0
  O  O36  1  1.000  0.747  0.871  1.0
  O  O37  1  0.500  0.747  0.371  1.0
  O  O38  1  0.000  0.253  0.129  1.0
  O  O39  1  0.500  0.253  0.629  1.0
  O  O40  1  0.215  0.487  0.928  1.0
  O  O41  1  0.285  0.487  0.428  1.0
  O  O42  1  0.785  0.513  0.072  1.0
  O  O43  1  0.715  0.513  0.572  1.0
  O  O44  1  0.454  0.725  0.908  1.0
  O  O45  1  0.046  0.725  0.408  1.0
  O  O46  1  0.546  0.275  0.092  1.0
  O  O47  1  0.954  0.275  0.592  1.0
[/CIF]
.