The material described by Ba2Mg(B3O6)2 crystallizes in the trigonal R-3 space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. Mg(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. B(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded in a bent 120 degrees geometry to one Ba(1) and two equivalent B(1) atoms. In the second O site, O(1) is bonded in a 1-coordinate geometry to two equivalent Ba(1), one Mg(1), and one B(1) atom. is represented by the CIF file [CIF]
data_Ba2Mg(BO2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.028
_cell_length_b   7.028
_cell_length_c   7.028
_cell_angle_alpha   61.151
_cell_angle_beta   61.151
_cell_angle_gamma   61.151
_symmetry_Int_Tables_number   1
_cell_volume   251.766
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.791  0.791  0.791  1.0
  Ba  Ba1  1  0.209  0.209  0.209  1.0
  Mg  Mg2  1  0.000  0.000  0.000  1.0
  B  B3  1  0.635  0.355  0.244  1.0
  B  B4  1  0.355  0.244  0.635  1.0
  B  B5  1  0.244  0.635  0.355  1.0
  B  B6  1  0.365  0.645  0.756  1.0
  B  B7  1  0.645  0.756  0.365  1.0
  B  B8  1  0.756  0.365  0.645  1.0
  O  O9  1  0.086  0.841  0.310  1.0
  O  O10  1  0.841  0.310  0.086  1.0
  O  O11  1  0.310  0.086  0.841  1.0
  O  O12  1  0.914  0.159  0.690  1.0
  O  O13  1  0.159  0.690  0.914  1.0
  O  O14  1  0.690  0.914  0.159  1.0
  O  O15  1  0.466  0.573  0.197  1.0
  O  O16  1  0.573  0.197  0.466  1.0
  O  O17  1  0.197  0.466  0.573  1.0
  O  O18  1  0.534  0.427  0.803  1.0
  O  O19  1  0.427  0.803  0.534  1.0
  O  O20  1  0.803  0.534  0.427  1.0
[/CIF]
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The material described by Ba2Mg(B3O6)2 crystallizes in the trigonal R-3 space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. Mg(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. B(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded in a bent 120 degrees geometry to one Ba(1) and two equivalent B(1) atoms. In the second O site, O(1) is bonded in a 1-coordinate geometry to two equivalent Ba(1), one Mg(1), and one B(1) atom. is represented by the CIF file [CIF]
data_Ba2Mg(BO2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.028
_cell_length_b   7.028
_cell_length_c   7.028
_cell_angle_alpha   61.151
_cell_angle_beta   61.151
_cell_angle_gamma   61.151
_symmetry_Int_Tables_number   1
_cell_volume   251.766
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.791  0.791  0.791  1.0
  Ba  Ba1  1  0.209  0.209  0.209  1.0
  Mg  Mg2  1  0.000  0.000  0.000  1.0
  B  B3  1  0.635  0.355  0.244  1.0
  B  B4  1  0.355  0.244  0.635  1.0
  B  B5  1  0.244  0.635  0.355  1.0
  B  B6  1  0.365  0.645  0.756  1.0
  B  B7  1  0.645  0.756  0.365  1.0
  B  B8  1  0.756  0.365  0.645  1.0
  O  O9  1  0.086  0.841  0.310  1.0
  O  O10  1  0.841  0.310  0.086  1.0
  O  O11  1  0.310  0.086  0.841  1.0
  O  O12  1  0.914  0.159  0.690  1.0
  O  O13  1  0.159  0.690  0.914  1.0
  O  O14  1  0.690  0.914  0.159  1.0
  O  O15  1  0.466  0.573  0.197  1.0
  O  O16  1  0.573  0.197  0.466  1.0
  O  O17  1  0.197  0.466  0.573  1.0
  O  O18  1  0.534  0.427  0.803  1.0
  O  O19  1  0.427  0.803  0.534  1.0
  O  O20  1  0.803  0.534  0.427  1.0
[/CIF]
.