The material structure described by LaF3 crystallizes in the hexagonal P6_3cm space group. La(1) is bonded in a 8-coordinate geometry to one F(2), two equivalent F(1), three equivalent F(3), and four equivalent F(4) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to three equivalent La(1) atoms. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to three equivalent La(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to three equivalent La(1) atoms. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to four equivalent La(1) atoms. is represented by the CIF file [CIF]
data_LaF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.165
_cell_length_b   7.165
_cell_length_c   7.331
_cell_angle_alpha   90.000
_cell_angle_beta   90.001
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   325.914
_cell_formula_units_Z   6
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
  La  La0  1  0.327  1.000  0.752  1.0
  La  La1  1  0.327  0.327  0.252  1.0
  La  La2  1  1.000  0.673  0.252  1.0
  La  La3  1  1.000  0.327  0.752  1.0
  La  La4  1  0.673  0.673  0.752  1.0
  La  La5  1  0.673  1.000  0.252  1.0
  F  F6  1  0.667  0.333  0.206  1.0
  F  F7  1  0.333  0.667  0.706  1.0
  F  F8  1  0.667  0.333  0.706  1.0
  F  F9  1  0.333  0.667  0.206  1.0
  F  F10  1  1.000  1.000  0.824  1.0
  F  F11  1  0.000  1.000  0.324  1.0
  F  F12  1  0.280  1.000  0.083  1.0
  F  F13  1  0.280  0.280  0.583  1.0
  F  F14  1  1.000  0.720  0.583  1.0
  F  F15  1  1.000  0.280  0.083  1.0
  F  F16  1  0.720  0.720  0.083  1.0
  F  F17  1  0.720  1.000  0.583  1.0
  F  F18  1  0.376  0.000  0.421  1.0
  F  F19  1  0.376  0.376  0.921  1.0
  F  F20  1  0.000  0.624  0.921  1.0
  F  F21  1  0.000  0.376  0.421  1.0
  F  F22  1  0.624  0.624  0.421  1.0
  F  F23  1  0.624  0.000  0.921  1.0
[/CIF]
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The material structure described by LaF3 crystallizes in the hexagonal P6_3cm space group. La(1) is bonded in a 8-coordinate geometry to one F(2), two equivalent F(1), three equivalent F(3), and four equivalent F(4) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to three equivalent La(1) atoms. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to three equivalent La(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to three equivalent La(1) atoms. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to four equivalent La(1) atoms. is represented by the CIF file [CIF]
data_LaF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.165
_cell_length_b   7.165
_cell_length_c   7.331
_cell_angle_alpha   90.000
_cell_angle_beta   90.001
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   325.914
_cell_formula_units_Z   6
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
  La  La0  1  0.327  1.000  0.752  1.0
  La  La1  1  0.327  0.327  0.252  1.0
  La  La2  1  1.000  0.673  0.252  1.0
  La  La3  1  1.000  0.327  0.752  1.0
  La  La4  1  0.673  0.673  0.752  1.0
  La  La5  1  0.673  1.000  0.252  1.0
  F  F6  1  0.667  0.333  0.206  1.0
  F  F7  1  0.333  0.667  0.706  1.0
  F  F8  1  0.667  0.333  0.706  1.0
  F  F9  1  0.333  0.667  0.206  1.0
  F  F10  1  1.000  1.000  0.824  1.0
  F  F11  1  0.000  1.000  0.324  1.0
  F  F12  1  0.280  1.000  0.083  1.0
  F  F13  1  0.280  0.280  0.583  1.0
  F  F14  1  1.000  0.720  0.583  1.0
  F  F15  1  1.000  0.280  0.083  1.0
  F  F16  1  0.720  0.720  0.083  1.0
  F  F17  1  0.720  1.000  0.583  1.0
  F  F18  1  0.376  0.000  0.421  1.0
  F  F19  1  0.376  0.376  0.921  1.0
  F  F20  1  0.000  0.624  0.921  1.0
  F  F21  1  0.000  0.376  0.421  1.0
  F  F22  1  0.624  0.624  0.421  1.0
  F  F23  1  0.624  0.000  0.921  1.0
[/CIF]
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