The material described by Ca5V3O12Cl crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(2), four equivalent O(3), and two equivalent Cl(1) atoms. V(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one V(1) atom. In the second O site, O(2) is bonded to one Ca(2), two equivalent Ca(1), and one V(1) atom to form distorted OCa3V tetrahedra that share corners with two equivalent Cl(1)Ca6 octahedra and edges with two equivalent O(2)Ca3V tetrahedra. The corner-sharing octahedral tilt angles are 37°. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(2) and one V(1) atom. Cl(1) is bonded to six equivalent Ca(2) atoms to form ClCa6 octahedra that share corners with six equivalent O(2)Ca3V tetrahedra and faces with two equivalent Cl(1)Ca6 octahedra. is represented by the CIF card [CIF]
data_Ca5V3ClO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.193
_cell_length_b   10.193
_cell_length_c   6.696
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   602.490
_cell_formula_units_Z   2
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  0.667  0.333  0.504  1.0
  Ca  Ca1  1  0.333  0.667  0.004  1.0
  Ca  Ca2  1  0.333  0.667  0.496  1.0
  Ca  Ca3  1  0.667  0.333  0.996  1.0
  Ca  Ca4  1  0.034  0.268  0.750  1.0
  Ca  Ca5  1  0.732  0.766  0.750  1.0
  Ca  Ca6  1  0.234  0.966  0.750  1.0
  Ca  Ca7  1  0.966  0.732  0.250  1.0
  Ca  Ca8  1  0.268  0.234  0.250  1.0
  Ca  Ca9  1  0.766  0.034  0.250  1.0
  V  V10  1  0.384  0.416  0.750  1.0
  V  V11  1  0.584  0.968  0.750  1.0
  V  V12  1  0.032  0.616  0.750  1.0
  V  V13  1  0.616  0.584  0.250  1.0
  V  V14  1  0.416  0.032  0.250  1.0
  V  V15  1  0.968  0.384  0.250  1.0
  Cl  Cl16  1  0.000  0.000  0.500  1.0
  Cl  Cl17  1  0.000  0.000  0.000  1.0
  O  O18  1  0.515  0.360  0.750  1.0
  O  O19  1  0.640  0.156  0.750  1.0
  O  O20  1  0.844  0.485  0.750  1.0
  O  O21  1  0.485  0.640  0.250  1.0
  O  O22  1  0.360  0.844  0.250  1.0
  O  O23  1  0.156  0.515  0.250  1.0
  O  O24  1  0.469  0.612  0.750  1.0
  O  O25  1  0.388  0.857  0.750  1.0
  O  O26  1  0.143  0.531  0.750  1.0
  O  O27  1  0.531  0.388  0.250  1.0
  O  O28  1  0.612  0.143  0.250  1.0
  O  O29  1  0.857  0.469  0.250  1.0
  O  O30  1  0.264  0.351  0.548  1.0
  O  O31  1  0.649  0.913  0.548  1.0
  O  O32  1  0.087  0.736  0.548  1.0
  O  O33  1  0.736  0.649  0.048  1.0
  O  O34  1  0.351  0.087  0.048  1.0
  O  O35  1  0.913  0.264  0.048  1.0
  O  O36  1  0.736  0.649  0.452  1.0
  O  O37  1  0.351  0.087  0.452  1.0
  O  O38  1  0.913  0.264  0.452  1.0
  O  O39  1  0.264  0.351  0.952  1.0
  O  O40  1  0.649  0.913  0.952  1.0
  O  O41  1  0.087  0.736  0.952  1.0
[/CIF]
.
The material described by Ca5V3O12Cl crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(2), four equivalent O(3), and two equivalent Cl(1) atoms. V(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one V(1) atom. In the second O site, O(2) is bonded to one Ca(2), two equivalent Ca(1), and one V(1) atom to form distorted OCa3V tetrahedra that share corners with two equivalent Cl(1)Ca6 octahedra and edges with two equivalent O(2)Ca3V tetrahedra. The corner-sharing octahedral tilt angles are 37°. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(2) and one V(1) atom. Cl(1) is bonded to six equivalent Ca(2) atoms to form ClCa6 octahedra that share corners with six equivalent O(2)Ca3V tetrahedra and faces with two equivalent Cl(1)Ca6 octahedra. is represented by the CIF card [CIF]
data_Ca5V3ClO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.193
_cell_length_b   10.193
_cell_length_c   6.696
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   602.490
_cell_formula_units_Z   2
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  0.667  0.333  0.504  1.0
  Ca  Ca1  1  0.333  0.667  0.004  1.0
  Ca  Ca2  1  0.333  0.667  0.496  1.0
  Ca  Ca3  1  0.667  0.333  0.996  1.0
  Ca  Ca4  1  0.034  0.268  0.750  1.0
  Ca  Ca5  1  0.732  0.766  0.750  1.0
  Ca  Ca6  1  0.234  0.966  0.750  1.0
  Ca  Ca7  1  0.966  0.732  0.250  1.0
  Ca  Ca8  1  0.268  0.234  0.250  1.0
  Ca  Ca9  1  0.766  0.034  0.250  1.0
  V  V10  1  0.384  0.416  0.750  1.0
  V  V11  1  0.584  0.968  0.750  1.0
  V  V12  1  0.032  0.616  0.750  1.0
  V  V13  1  0.616  0.584  0.250  1.0
  V  V14  1  0.416  0.032  0.250  1.0
  V  V15  1  0.968  0.384  0.250  1.0
  Cl  Cl16  1  0.000  0.000  0.500  1.0
  Cl  Cl17  1  0.000  0.000  0.000  1.0
  O  O18  1  0.515  0.360  0.750  1.0
  O  O19  1  0.640  0.156  0.750  1.0
  O  O20  1  0.844  0.485  0.750  1.0
  O  O21  1  0.485  0.640  0.250  1.0
  O  O22  1  0.360  0.844  0.250  1.0
  O  O23  1  0.156  0.515  0.250  1.0
  O  O24  1  0.469  0.612  0.750  1.0
  O  O25  1  0.388  0.857  0.750  1.0
  O  O26  1  0.143  0.531  0.750  1.0
  O  O27  1  0.531  0.388  0.250  1.0
  O  O28  1  0.612  0.143  0.250  1.0
  O  O29  1  0.857  0.469  0.250  1.0
  O  O30  1  0.264  0.351  0.548  1.0
  O  O31  1  0.649  0.913  0.548  1.0
  O  O32  1  0.087  0.736  0.548  1.0
  O  O33  1  0.736  0.649  0.048  1.0
  O  O34  1  0.351  0.087  0.048  1.0
  O  O35  1  0.913  0.264  0.048  1.0
  O  O36  1  0.736  0.649  0.452  1.0
  O  O37  1  0.351  0.087  0.452  1.0
  O  O38  1  0.913  0.264  0.452  1.0
  O  O39  1  0.264  0.351  0.952  1.0
  O  O40  1  0.649  0.913  0.952  1.0
  O  O41  1  0.087  0.736  0.952  1.0
[/CIF]
.