The material structure described by Ca2VO4Cl crystallizes in the orthorhombic Pbcm 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 O(2), four equivalent O(1), and two equivalent Cl(1) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(1), four equivalent O(2), and two equivalent Cl(1) atoms. V(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one V(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(2), and one V(1) atom. Cl(1) is bonded in a see-saw-like geometry to two equivalent Ca(1) and two equivalent Ca(2) atoms. is represented by the CIF file [CIF]
data_Ca2VClO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.315
_cell_length_b   7.148
_cell_length_c   11.057
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   499.111
_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
  Ca  Ca0  1  0.859  0.972  0.250  1.0
  Ca  Ca1  1  0.141  0.472  0.250  1.0
  Ca  Ca2  1  0.378  0.750  0.000  1.0
  Ca  Ca3  1  0.622  0.250  0.500  1.0
  Ca  Ca4  1  0.859  0.528  0.750  1.0
  Ca  Ca5  1  0.141  0.028  0.750  1.0
  Ca  Ca6  1  0.378  0.750  0.500  1.0
  Ca  Ca7  1  0.622  0.250  0.000  1.0
  V  V8  1  0.874  0.750  0.000  1.0
  V  V9  1  0.126  0.250  0.000  1.0
  V  V10  1  0.874  0.750  0.500  1.0
  V  V11  1  0.126  0.250  0.500  1.0
  Cl  Cl12  1  0.511  0.804  0.750  1.0
  Cl  Cl13  1  0.489  0.196  0.250  1.0
  Cl  Cl14  1  0.489  0.304  0.750  1.0
  Cl  Cl15  1  0.511  0.696  0.250  1.0
  O  O16  1  0.035  0.730  0.124  1.0
  O  O17  1  0.290  0.435  0.029  1.0
  O  O18  1  0.035  0.770  0.876  1.0
  O  O19  1  0.290  0.065  0.529  1.0
  O  O20  1  0.965  0.270  0.876  1.0
  O  O21  1  0.710  0.565  0.529  1.0
  O  O22  1  0.035  0.730  0.376  1.0
  O  O23  1  0.290  0.435  0.471  1.0
  O  O24  1  0.710  0.935  0.029  1.0
  O  O25  1  0.290  0.065  0.971  1.0
  O  O26  1  0.710  0.935  0.471  1.0
  O  O27  1  0.965  0.230  0.376  1.0
  O  O28  1  0.710  0.565  0.971  1.0
  O  O29  1  0.965  0.270  0.624  1.0
  O  O30  1  0.965  0.230  0.124  1.0
  O  O31  1  0.035  0.770  0.624  1.0
[/CIF]
.
The material structure described by Ca2VO4Cl crystallizes in the orthorhombic Pbcm 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 O(2), four equivalent O(1), and two equivalent Cl(1) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(1), four equivalent O(2), and two equivalent Cl(1) atoms. V(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one V(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(2), and one V(1) atom. Cl(1) is bonded in a see-saw-like geometry to two equivalent Ca(1) and two equivalent Ca(2) atoms. is represented by the CIF file [CIF]
data_Ca2VClO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.315
_cell_length_b   7.148
_cell_length_c   11.057
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   499.111
_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
  Ca  Ca0  1  0.859  0.972  0.250  1.0
  Ca  Ca1  1  0.141  0.472  0.250  1.0
  Ca  Ca2  1  0.378  0.750  0.000  1.0
  Ca  Ca3  1  0.622  0.250  0.500  1.0
  Ca  Ca4  1  0.859  0.528  0.750  1.0
  Ca  Ca5  1  0.141  0.028  0.750  1.0
  Ca  Ca6  1  0.378  0.750  0.500  1.0
  Ca  Ca7  1  0.622  0.250  0.000  1.0
  V  V8  1  0.874  0.750  0.000  1.0
  V  V9  1  0.126  0.250  0.000  1.0
  V  V10  1  0.874  0.750  0.500  1.0
  V  V11  1  0.126  0.250  0.500  1.0
  Cl  Cl12  1  0.511  0.804  0.750  1.0
  Cl  Cl13  1  0.489  0.196  0.250  1.0
  Cl  Cl14  1  0.489  0.304  0.750  1.0
  Cl  Cl15  1  0.511  0.696  0.250  1.0
  O  O16  1  0.035  0.730  0.124  1.0
  O  O17  1  0.290  0.435  0.029  1.0
  O  O18  1  0.035  0.770  0.876  1.0
  O  O19  1  0.290  0.065  0.529  1.0
  O  O20  1  0.965  0.270  0.876  1.0
  O  O21  1  0.710  0.565  0.529  1.0
  O  O22  1  0.035  0.730  0.376  1.0
  O  O23  1  0.290  0.435  0.471  1.0
  O  O24  1  0.710  0.935  0.029  1.0
  O  O25  1  0.290  0.065  0.971  1.0
  O  O26  1  0.710  0.935  0.471  1.0
  O  O27  1  0.965  0.230  0.376  1.0
  O  O28  1  0.710  0.565  0.971  1.0
  O  O29  1  0.965  0.270  0.624  1.0
  O  O30  1  0.965  0.230  0.124  1.0
  O  O31  1  0.035  0.770  0.624  1.0
[/CIF]
.