The crystal structure described by KCa4(BO3)3 crystallizes in the orthorhombic Ama2 space group. K(1) is bonded in a 2-coordinate geometry to one O(2) and one O(6) atom. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(4), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(2), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(6) and two equivalent O(5) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(3) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(3), two equivalent Ca(2), and one B(2) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one K(1), one Ca(3), two equivalent Ca(1), and one B(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(3), two equivalent Ca(2), and one B(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ca(1), two equivalent Ca(2), and one B(3) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(3), two equivalent Ca(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one K(1), one Ca(3), two equivalent Ca(2), and one B(1) atom. is represented by the CIF card [CIF]
data_KCa4(BO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.690
_cell_length_b   6.690
_cell_length_c   10.729
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.195
_symmetry_Int_Tables_number   1
_cell_volume   410.710
_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
  K  K0  1  0.106  0.267  0.750  1.0
  K  K1  1  0.267  0.106  0.250  1.0
  Ca  Ca2  1  0.719  0.719  0.000  1.0
  Ca  Ca3  1  0.866  0.292  0.470  1.0
  Ca  Ca4  1  0.296  0.601  0.250  1.0
  Ca  Ca5  1  0.292  0.866  0.530  1.0
  Ca  Ca6  1  0.292  0.866  0.970  1.0
  Ca  Ca7  1  0.601  0.296  0.750  1.0
  Ca  Ca8  1  0.719  0.719  0.500  1.0
  Ca  Ca9  1  0.866  0.292  0.030  1.0
  B  B10  1  0.044  0.695  0.750  1.0
  B  B11  1  0.622  0.866  0.750  1.0
  B  B12  1  0.291  0.291  0.000  1.0
  B  B13  1  0.291  0.291  0.500  1.0
  B  B14  1  0.695  0.044  0.250  1.0
  B  B15  1  0.866  0.622  0.250  1.0
  O  O16  1  0.990  0.657  0.362  1.0
  O  O17  1  0.639  0.570  0.250  1.0
  O  O18  1  0.497  0.296  0.528  1.0
  O  O19  1  0.081  0.081  0.000  1.0
  O  O20  1  0.497  0.296  0.972  1.0
  O  O21  1  0.571  0.957  0.362  1.0
  O  O22  1  0.296  0.497  0.028  1.0
  O  O23  1  0.925  0.223  0.250  1.0
  O  O24  1  0.957  0.571  0.638  1.0
  O  O25  1  0.571  0.957  0.138  1.0
  O  O26  1  0.657  0.990  0.638  1.0
  O  O27  1  0.657  0.990  0.862  1.0
  O  O28  1  0.957  0.571  0.862  1.0
  O  O29  1  0.570  0.639  0.750  1.0
  O  O30  1  0.296  0.497  0.472  1.0
  O  O31  1  0.081  0.081  0.500  1.0
  O  O32  1  0.990  0.657  0.138  1.0
  O  O33  1  0.223  0.925  0.750  1.0
[/CIF]
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The crystal structure described by KCa4(BO3)3 crystallizes in the orthorhombic Ama2 space group. K(1) is bonded in a 2-coordinate geometry to one O(2) and one O(6) atom. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(4), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(2), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(6) and two equivalent O(5) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(3) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(3), two equivalent Ca(2), and one B(2) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one K(1), one Ca(3), two equivalent Ca(1), and one B(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(3), two equivalent Ca(2), and one B(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ca(1), two equivalent Ca(2), and one B(3) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(3), two equivalent Ca(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one K(1), one Ca(3), two equivalent Ca(2), and one B(1) atom. is represented by the CIF card [CIF]
data_KCa4(BO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.690
_cell_length_b   6.690
_cell_length_c   10.729
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.195
_symmetry_Int_Tables_number   1
_cell_volume   410.710
_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
  K  K0  1  0.106  0.267  0.750  1.0
  K  K1  1  0.267  0.106  0.250  1.0
  Ca  Ca2  1  0.719  0.719  0.000  1.0
  Ca  Ca3  1  0.866  0.292  0.470  1.0
  Ca  Ca4  1  0.296  0.601  0.250  1.0
  Ca  Ca5  1  0.292  0.866  0.530  1.0
  Ca  Ca6  1  0.292  0.866  0.970  1.0
  Ca  Ca7  1  0.601  0.296  0.750  1.0
  Ca  Ca8  1  0.719  0.719  0.500  1.0
  Ca  Ca9  1  0.866  0.292  0.030  1.0
  B  B10  1  0.044  0.695  0.750  1.0
  B  B11  1  0.622  0.866  0.750  1.0
  B  B12  1  0.291  0.291  0.000  1.0
  B  B13  1  0.291  0.291  0.500  1.0
  B  B14  1  0.695  0.044  0.250  1.0
  B  B15  1  0.866  0.622  0.250  1.0
  O  O16  1  0.990  0.657  0.362  1.0
  O  O17  1  0.639  0.570  0.250  1.0
  O  O18  1  0.497  0.296  0.528  1.0
  O  O19  1  0.081  0.081  0.000  1.0
  O  O20  1  0.497  0.296  0.972  1.0
  O  O21  1  0.571  0.957  0.362  1.0
  O  O22  1  0.296  0.497  0.028  1.0
  O  O23  1  0.925  0.223  0.250  1.0
  O  O24  1  0.957  0.571  0.638  1.0
  O  O25  1  0.571  0.957  0.138  1.0
  O  O26  1  0.657  0.990  0.638  1.0
  O  O27  1  0.657  0.990  0.862  1.0
  O  O28  1  0.957  0.571  0.862  1.0
  O  O29  1  0.570  0.639  0.750  1.0
  O  O30  1  0.296  0.497  0.472  1.0
  O  O31  1  0.081  0.081  0.500  1.0
  O  O32  1  0.990  0.657  0.138  1.0
  O  O33  1  0.223  0.925  0.750  1.0
[/CIF]
.