The structure described by Li4B7O12Cl crystallizes in the trigonal R3c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to three equivalent O(2) and one Cl(1) atom. There are three inequivalent B sites. In the first B site, B(3) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second B site, B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. In the third B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one B(1), and one B(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one B(2), and one B(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one B(2), and one B(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one B(2), and one B(3) atom. Cl(1) is bonded in a single-bond geometry to one Li(2) atom. is represented by the CIF card [CIF]
data_Li4B7ClO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.669
_cell_length_b   8.669
_cell_length_c   8.669
_cell_angle_alpha   60.613
_cell_angle_beta   60.613
_cell_angle_gamma   60.613
_symmetry_Int_Tables_number   1
_cell_volume   467.002
_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
  Li  Li0  1  0.493  0.493  0.018  1.0
  Li  Li1  1  0.493  0.018  0.493  1.0
  Li  Li2  1  0.018  0.493  0.493  1.0
  Li  Li3  1  0.993  0.518  0.993  1.0
  Li  Li4  1  0.518  0.993  0.993  1.0
  Li  Li5  1  0.993  0.993  0.518  1.0
  Li  Li6  1  0.632  0.632  0.632  1.0
  Li  Li7  1  0.132  0.132  0.132  1.0
  B  B8  1  0.400  0.400  0.400  1.0
  B  B9  1  0.400  0.397  0.804  1.0
  B  B10  1  0.804  0.400  0.397  1.0
  B  B11  1  0.397  0.804  0.400  1.0
  B  B12  1  0.304  0.897  0.900  1.0
  B  B13  1  0.897  0.900  0.304  1.0
  B  B14  1  0.900  0.900  0.900  1.0
  B  B15  1  0.900  0.304  0.897  1.0
  B  B16  1  0.248  0.252  0.749  1.0
  B  B17  1  0.252  0.749  0.248  1.0
  B  B18  1  0.749  0.248  0.252  1.0
  B  B19  1  0.748  0.249  0.752  1.0
  B  B20  1  0.249  0.752  0.748  1.0
  B  B21  1  0.752  0.748  0.249  1.0
  Cl  Cl22  1  0.243  0.243  0.243  1.0
  Cl  Cl23  1  0.743  0.743  0.743  1.0
  O  O24  1  0.563  0.387  0.248  1.0
  O  O25  1  0.387  0.248  0.563  1.0
  O  O26  1  0.248  0.563  0.387  1.0
  O  O27  1  0.396  0.563  0.796  1.0
  O  O28  1  0.242  0.388  0.810  1.0
  O  O29  1  0.561  0.244  0.804  1.0
  O  O30  1  0.810  0.242  0.388  1.0
  O  O31  1  0.804  0.561  0.244  1.0
  O  O32  1  0.796  0.396  0.563  1.0
  O  O33  1  0.244  0.804  0.561  1.0
  O  O34  1  0.563  0.796  0.396  1.0
  O  O35  1  0.388  0.810  0.242  1.0
  O  O36  1  0.310  0.888  0.742  1.0
  O  O37  1  0.304  0.744  0.061  1.0
  O  O38  1  0.296  0.063  0.896  1.0
  O  O39  1  0.744  0.061  0.304  1.0
  O  O40  1  0.063  0.896  0.296  1.0
  O  O41  1  0.888  0.742  0.310  1.0
  O  O42  1  0.063  0.748  0.887  1.0
  O  O43  1  0.887  0.063  0.748  1.0
  O  O44  1  0.748  0.887  0.063  1.0
  O  O45  1  0.896  0.296  0.063  1.0
  O  O46  1  0.742  0.310  0.888  1.0
  O  O47  1  0.061  0.304  0.744  1.0
[/CIF]
.
The structure described by Li4B7O12Cl crystallizes in the trigonal R3c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to three equivalent O(2) and one Cl(1) atom. There are three inequivalent B sites. In the first B site, B(3) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second B site, B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. In the third B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one B(1), and one B(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one B(2), and one B(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one B(2), and one B(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one B(2), and one B(3) atom. Cl(1) is bonded in a single-bond geometry to one Li(2) atom. is represented by the CIF card [CIF]
data_Li4B7ClO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.669
_cell_length_b   8.669
_cell_length_c   8.669
_cell_angle_alpha   60.613
_cell_angle_beta   60.613
_cell_angle_gamma   60.613
_symmetry_Int_Tables_number   1
_cell_volume   467.002
_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
  Li  Li0  1  0.493  0.493  0.018  1.0
  Li  Li1  1  0.493  0.018  0.493  1.0
  Li  Li2  1  0.018  0.493  0.493  1.0
  Li  Li3  1  0.993  0.518  0.993  1.0
  Li  Li4  1  0.518  0.993  0.993  1.0
  Li  Li5  1  0.993  0.993  0.518  1.0
  Li  Li6  1  0.632  0.632  0.632  1.0
  Li  Li7  1  0.132  0.132  0.132  1.0
  B  B8  1  0.400  0.400  0.400  1.0
  B  B9  1  0.400  0.397  0.804  1.0
  B  B10  1  0.804  0.400  0.397  1.0
  B  B11  1  0.397  0.804  0.400  1.0
  B  B12  1  0.304  0.897  0.900  1.0
  B  B13  1  0.897  0.900  0.304  1.0
  B  B14  1  0.900  0.900  0.900  1.0
  B  B15  1  0.900  0.304  0.897  1.0
  B  B16  1  0.248  0.252  0.749  1.0
  B  B17  1  0.252  0.749  0.248  1.0
  B  B18  1  0.749  0.248  0.252  1.0
  B  B19  1  0.748  0.249  0.752  1.0
  B  B20  1  0.249  0.752  0.748  1.0
  B  B21  1  0.752  0.748  0.249  1.0
  Cl  Cl22  1  0.243  0.243  0.243  1.0
  Cl  Cl23  1  0.743  0.743  0.743  1.0
  O  O24  1  0.563  0.387  0.248  1.0
  O  O25  1  0.387  0.248  0.563  1.0
  O  O26  1  0.248  0.563  0.387  1.0
  O  O27  1  0.396  0.563  0.796  1.0
  O  O28  1  0.242  0.388  0.810  1.0
  O  O29  1  0.561  0.244  0.804  1.0
  O  O30  1  0.810  0.242  0.388  1.0
  O  O31  1  0.804  0.561  0.244  1.0
  O  O32  1  0.796  0.396  0.563  1.0
  O  O33  1  0.244  0.804  0.561  1.0
  O  O34  1  0.563  0.796  0.396  1.0
  O  O35  1  0.388  0.810  0.242  1.0
  O  O36  1  0.310  0.888  0.742  1.0
  O  O37  1  0.304  0.744  0.061  1.0
  O  O38  1  0.296  0.063  0.896  1.0
  O  O39  1  0.744  0.061  0.304  1.0
  O  O40  1  0.063  0.896  0.296  1.0
  O  O41  1  0.888  0.742  0.310  1.0
  O  O42  1  0.063  0.748  0.887  1.0
  O  O43  1  0.887  0.063  0.748  1.0
  O  O44  1  0.748  0.887  0.063  1.0
  O  O45  1  0.896  0.296  0.063  1.0
  O  O46  1  0.742  0.310  0.888  1.0
  O  O47  1  0.061  0.304  0.744  1.0
[/CIF]
.