The structure described by NaCaBe2B2O6F crystallizes in the monoclinic Cc space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and two equivalent F(1) atoms. Ca(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted CaO6 octahedra that share corners with three equivalent Be(1)O3F tetrahedra and corners with three equivalent Be(2)O3F tetrahedra. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to one O(1), one O(2), one O(3), and one F(1) atom to form BeO3F tetrahedra that share corners with three equivalent Ca(1)O6 octahedra and  a cornercorner with one Be(2)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 62-74°. In the second Be site, Be(2) is bonded to one O(4), one O(5), one O(6), and one F(1) atom to form BeO3F tetrahedra that share corners with three equivalent Ca(1)O6 octahedra and  a cornercorner with one Be(1)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 63-77°. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Ca(1), one Be(2), and one B(1) atom. In the second O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one Be(2), and one B(1) atom. In the third O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Ca(1), one Be(1), and one B(2) atom. In the fourth O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Be(1), and one B(2) atom. In the fifth O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Ca(1), one Be(1), and one B(2) atom. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), one Ca(1), one Be(2), and one B(1) atom. F(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(1), one Be(1), and one Be(2) atom. is represented by the CIF file [CIF]
data_NaCaBe2B2O6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.679
_cell_length_b   4.679
_cell_length_c   14.385
_cell_angle_alpha   89.973
_cell_angle_beta   89.973
_cell_angle_gamma   120.136
_symmetry_Int_Tables_number   1
_cell_volume   272.353
_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
  Na  Na0  1  0.113  0.117  0.365  1.0
  Na  Na1  1  0.117  0.113  0.865  1.0
  Ca  Ca2  1  0.112  0.096  0.612  1.0
  Ca  Ca3  1  0.096  0.112  0.112  1.0
  Be  Be4  1  0.749  0.427  0.474  1.0
  Be  Be5  1  0.427  0.749  0.974  1.0
  Be  Be6  1  0.784  0.423  0.249  1.0
  Be  Be7  1  0.423  0.784  0.749  1.0
  B  B8  1  0.466  0.772  0.222  1.0
  B  B9  1  0.772  0.466  0.722  1.0
  B  B10  1  0.419  0.776  0.500  1.0
  B  B11  1  0.776  0.419  0.000  1.0
  O  O12  1  0.455  0.501  0.497  1.0
  O  O13  1  0.501  0.455  0.997  1.0
  O  O14  1  0.684  0.085  0.521  1.0
  O  O15  1  0.085  0.684  0.021  1.0
  O  O16  1  0.109  0.743  0.488  1.0
  O  O17  1  0.743  0.109  0.988  1.0
  O  O18  1  0.743  0.737  0.228  1.0
  O  O19  1  0.737  0.743  0.728  1.0
  O  O20  1  0.157  0.498  0.234  1.0
  O  O21  1  0.498  0.157  0.734  1.0
  O  O22  1  0.513  0.081  0.199  1.0
  O  O23  1  0.081  0.513  0.699  1.0
  F  F24  1  0.705  0.330  0.361  1.0
  F  F25  1  0.330  0.705  0.861  1.0
[/CIF]
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The structure described by NaCaBe2B2O6F crystallizes in the monoclinic Cc space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and two equivalent F(1) atoms. Ca(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted CaO6 octahedra that share corners with three equivalent Be(1)O3F tetrahedra and corners with three equivalent Be(2)O3F tetrahedra. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to one O(1), one O(2), one O(3), and one F(1) atom to form BeO3F tetrahedra that share corners with three equivalent Ca(1)O6 octahedra and  a cornercorner with one Be(2)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 62-74°. In the second Be site, Be(2) is bonded to one O(4), one O(5), one O(6), and one F(1) atom to form BeO3F tetrahedra that share corners with three equivalent Ca(1)O6 octahedra and  a cornercorner with one Be(1)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 63-77°. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Ca(1), one Be(2), and one B(1) atom. In the second O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one Be(2), and one B(1) atom. In the third O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Ca(1), one Be(1), and one B(2) atom. In the fourth O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Be(1), and one B(2) atom. In the fifth O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Ca(1), one Be(1), and one B(2) atom. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), one Ca(1), one Be(2), and one B(1) atom. F(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(1), one Be(1), and one Be(2) atom. is represented by the CIF file [CIF]
data_NaCaBe2B2O6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.679
_cell_length_b   4.679
_cell_length_c   14.385
_cell_angle_alpha   89.973
_cell_angle_beta   89.973
_cell_angle_gamma   120.136
_symmetry_Int_Tables_number   1
_cell_volume   272.353
_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
  Na  Na0  1  0.113  0.117  0.365  1.0
  Na  Na1  1  0.117  0.113  0.865  1.0
  Ca  Ca2  1  0.112  0.096  0.612  1.0
  Ca  Ca3  1  0.096  0.112  0.112  1.0
  Be  Be4  1  0.749  0.427  0.474  1.0
  Be  Be5  1  0.427  0.749  0.974  1.0
  Be  Be6  1  0.784  0.423  0.249  1.0
  Be  Be7  1  0.423  0.784  0.749  1.0
  B  B8  1  0.466  0.772  0.222  1.0
  B  B9  1  0.772  0.466  0.722  1.0
  B  B10  1  0.419  0.776  0.500  1.0
  B  B11  1  0.776  0.419  0.000  1.0
  O  O12  1  0.455  0.501  0.497  1.0
  O  O13  1  0.501  0.455  0.997  1.0
  O  O14  1  0.684  0.085  0.521  1.0
  O  O15  1  0.085  0.684  0.021  1.0
  O  O16  1  0.109  0.743  0.488  1.0
  O  O17  1  0.743  0.109  0.988  1.0
  O  O18  1  0.743  0.737  0.228  1.0
  O  O19  1  0.737  0.743  0.728  1.0
  O  O20  1  0.157  0.498  0.234  1.0
  O  O21  1  0.498  0.157  0.734  1.0
  O  O22  1  0.513  0.081  0.199  1.0
  O  O23  1  0.081  0.513  0.699  1.0
  F  F24  1  0.705  0.330  0.361  1.0
  F  F25  1  0.330  0.705  0.861  1.0
[/CIF]
.