The structure described by LiCaAlF6 is Hydrophilite-derived structured and crystallizes in the trigonal P-31c space group. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Ca(1)F6 octahedra and edges with three equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles are 57°. Ca(1) is bonded to six equivalent F(1) atoms to form CaF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and corners with six equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. Al(1) is bonded to six equivalent F(1) atoms to form AlF6 octahedra that share corners with six equivalent Ca(1)F6 octahedra and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 46°. F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Ca(1), and one Al(1) atom. is represented by the CIF card [CIF]
data_LiCaAlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.083
_cell_length_b   5.083
_cell_length_c   9.750
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   218.166
_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  0.333  0.667  0.250  1.0
  Li  Li1  1  0.667  0.333  0.750  1.0
  Ca  Ca2  1  0.000  0.000  0.000  1.0
  Ca  Ca3  1  0.000  0.000  0.500  1.0
  Al  Al4  1  0.667  0.333  0.250  1.0
  Al  Al5  1  0.333  0.667  0.750  1.0
  F  F6  1  0.376  0.031  0.143  1.0
  F  F7  1  0.624  0.656  0.643  1.0
  F  F8  1  0.344  0.969  0.643  1.0
  F  F9  1  0.031  0.376  0.643  1.0
  F  F10  1  0.969  0.624  0.357  1.0
  F  F11  1  0.969  0.344  0.143  1.0
  F  F12  1  0.656  0.624  0.143  1.0
  F  F13  1  0.656  0.031  0.357  1.0
  F  F14  1  0.031  0.656  0.857  1.0
  F  F15  1  0.376  0.344  0.357  1.0
  F  F16  1  0.624  0.969  0.857  1.0
  F  F17  1  0.344  0.376  0.857  1.0
[/CIF]
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The structure described by LiCaAlF6 is Hydrophilite-derived structured and crystallizes in the trigonal P-31c space group. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Ca(1)F6 octahedra and edges with three equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles are 57°. Ca(1) is bonded to six equivalent F(1) atoms to form CaF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and corners with six equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. Al(1) is bonded to six equivalent F(1) atoms to form AlF6 octahedra that share corners with six equivalent Ca(1)F6 octahedra and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 46°. F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Ca(1), and one Al(1) atom. is represented by the CIF card [CIF]
data_LiCaAlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.083
_cell_length_b   5.083
_cell_length_c   9.750
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   218.166
_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  0.333  0.667  0.250  1.0
  Li  Li1  1  0.667  0.333  0.750  1.0
  Ca  Ca2  1  0.000  0.000  0.000  1.0
  Ca  Ca3  1  0.000  0.000  0.500  1.0
  Al  Al4  1  0.667  0.333  0.250  1.0
  Al  Al5  1  0.333  0.667  0.750  1.0
  F  F6  1  0.376  0.031  0.143  1.0
  F  F7  1  0.624  0.656  0.643  1.0
  F  F8  1  0.344  0.969  0.643  1.0
  F  F9  1  0.031  0.376  0.643  1.0
  F  F10  1  0.969  0.624  0.357  1.0
  F  F11  1  0.969  0.344  0.143  1.0
  F  F12  1  0.656  0.624  0.143  1.0
  F  F13  1  0.656  0.031  0.357  1.0
  F  F14  1  0.031  0.656  0.857  1.0
  F  F15  1  0.376  0.344  0.357  1.0
  F  F16  1  0.624  0.969  0.857  1.0
  F  F17  1  0.344  0.376  0.857  1.0
[/CIF]
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