The compound described by Ca3B2O6 crystallizes in the trigonal R-3c space group. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. O(1) is bonded in a 1-coordinate geometry to four equivalent Ca(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.345
_cell_length_b   6.345
_cell_length_c   6.345
_cell_angle_alpha   85.943
_cell_angle_beta   85.943
_cell_angle_gamma   85.943
_symmetry_Int_Tables_number   1
_cell_volume   253.632
_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  0.250  0.609  0.891  1.0
  Ca  Ca1  1  0.891  0.250  0.609  1.0
  Ca  Ca2  1  0.609  0.891  0.250  1.0
  Ca  Ca3  1  0.750  0.391  0.109  1.0
  Ca  Ca4  1  0.109  0.750  0.391  1.0
  Ca  Ca5  1  0.391  0.109  0.750  1.0
  B  B6  1  0.883  0.883  0.883  1.0
  B  B7  1  0.117  0.117  0.117  1.0
  B  B8  1  0.383  0.383  0.383  1.0
  B  B9  1  0.617  0.617  0.617  1.0
  O  O10  1  0.219  0.398  0.538  1.0
  O  O11  1  0.538  0.219  0.398  1.0
  O  O12  1  0.398  0.538  0.219  1.0
  O  O13  1  0.102  0.281  0.962  1.0
  O  O14  1  0.281  0.962  0.102  1.0
  O  O15  1  0.962  0.102  0.281  1.0
  O  O16  1  0.462  0.781  0.602  1.0
  O  O17  1  0.781  0.602  0.462  1.0
  O  O18  1  0.602  0.462  0.781  1.0
  O  O19  1  0.719  0.038  0.898  1.0
  O  O20  1  0.038  0.898  0.719  1.0
  O  O21  1  0.898  0.719  0.038  1.0
[/CIF]
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The compound described by Ca3B2O6 crystallizes in the trigonal R-3c space group. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. O(1) is bonded in a 1-coordinate geometry to four equivalent Ca(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.345
_cell_length_b   6.345
_cell_length_c   6.345
_cell_angle_alpha   85.943
_cell_angle_beta   85.943
_cell_angle_gamma   85.943
_symmetry_Int_Tables_number   1
_cell_volume   253.632
_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  0.250  0.609  0.891  1.0
  Ca  Ca1  1  0.891  0.250  0.609  1.0
  Ca  Ca2  1  0.609  0.891  0.250  1.0
  Ca  Ca3  1  0.750  0.391  0.109  1.0
  Ca  Ca4  1  0.109  0.750  0.391  1.0
  Ca  Ca5  1  0.391  0.109  0.750  1.0
  B  B6  1  0.883  0.883  0.883  1.0
  B  B7  1  0.117  0.117  0.117  1.0
  B  B8  1  0.383  0.383  0.383  1.0
  B  B9  1  0.617  0.617  0.617  1.0
  O  O10  1  0.219  0.398  0.538  1.0
  O  O11  1  0.538  0.219  0.398  1.0
  O  O12  1  0.398  0.538  0.219  1.0
  O  O13  1  0.102  0.281  0.962  1.0
  O  O14  1  0.281  0.962  0.102  1.0
  O  O15  1  0.962  0.102  0.281  1.0
  O  O16  1  0.462  0.781  0.602  1.0
  O  O17  1  0.781  0.602  0.462  1.0
  O  O18  1  0.602  0.462  0.781  1.0
  O  O19  1  0.719  0.038  0.898  1.0
  O  O20  1  0.038  0.898  0.719  1.0
  O  O21  1  0.898  0.719  0.038  1.0
[/CIF]
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