The material structure described by LaF3 crystallizes in the orthorhombic Cmme space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to two equivalent F(2), two equivalent F(3), four equivalent F(1), and four equivalent F(4) atoms to form a mixture of edge, face, and corner-sharing LaF12 cuboctahedra. In the second La site, La(2) is bonded in a 10-coordinate geometry to two equivalent F(2), four equivalent F(1), and four equivalent F(4) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded to two equivalent La(1) and two equivalent La(2) atoms to form a mixture of edge and corner-sharing FLa4 tetrahedra. In the second F site, F(2) is bonded in a distorted see-saw-like geometry to two equivalent La(1) and two equivalent La(2) atoms. In the third F site, F(3) is bonded in a linear geometry to two equivalent La(1) atoms. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent La(2) atoms. is represented by the CIF card [CIF]
data_LaF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.816
_cell_length_b   6.816
_cell_length_c   4.531
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   101.458
_symmetry_Int_Tables_number   1
_cell_volume   206.273
_cell_formula_units_Z   4
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  0.500  0.000  0.500  1.0
  La  La1  1  0.000  0.500  0.500  1.0
  La  La2  1  0.000  0.000  0.000  1.0
  La  La3  1  0.500  0.500  0.000  1.0
  F  F4  1  0.375  0.125  0.000  1.0
  F  F5  1  0.250  0.750  0.109  1.0
  F  F6  1  0.625  0.875  0.000  1.0
  F  F7  1  0.875  0.625  0.000  1.0
  F  F8  1  0.250  0.250  0.500  1.0
  F  F9  1  0.872  0.128  0.429  1.0
  F  F10  1  0.125  0.375  0.000  1.0
  F  F11  1  0.750  0.750  0.500  1.0
  F  F12  1  0.128  0.872  0.571  1.0
  F  F13  1  0.372  0.628  0.571  1.0
  F  F14  1  0.750  0.250  0.891  1.0
  F  F15  1  0.628  0.372  0.429  1.0
[/CIF]
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The material structure described by LaF3 crystallizes in the orthorhombic Cmme space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to two equivalent F(2), two equivalent F(3), four equivalent F(1), and four equivalent F(4) atoms to form a mixture of edge, face, and corner-sharing LaF12 cuboctahedra. In the second La site, La(2) is bonded in a 10-coordinate geometry to two equivalent F(2), four equivalent F(1), and four equivalent F(4) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded to two equivalent La(1) and two equivalent La(2) atoms to form a mixture of edge and corner-sharing FLa4 tetrahedra. In the second F site, F(2) is bonded in a distorted see-saw-like geometry to two equivalent La(1) and two equivalent La(2) atoms. In the third F site, F(3) is bonded in a linear geometry to two equivalent La(1) atoms. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent La(2) atoms. is represented by the CIF card [CIF]
data_LaF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.816
_cell_length_b   6.816
_cell_length_c   4.531
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   101.458
_symmetry_Int_Tables_number   1
_cell_volume   206.273
_cell_formula_units_Z   4
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  0.500  0.000  0.500  1.0
  La  La1  1  0.000  0.500  0.500  1.0
  La  La2  1  0.000  0.000  0.000  1.0
  La  La3  1  0.500  0.500  0.000  1.0
  F  F4  1  0.375  0.125  0.000  1.0
  F  F5  1  0.250  0.750  0.109  1.0
  F  F6  1  0.625  0.875  0.000  1.0
  F  F7  1  0.875  0.625  0.000  1.0
  F  F8  1  0.250  0.250  0.500  1.0
  F  F9  1  0.872  0.128  0.429  1.0
  F  F10  1  0.125  0.375  0.000  1.0
  F  F11  1  0.750  0.750  0.500  1.0
  F  F12  1  0.128  0.872  0.571  1.0
  F  F13  1  0.372  0.628  0.571  1.0
  F  F14  1  0.750  0.250  0.891  1.0
  F  F15  1  0.628  0.372  0.429  1.0
[/CIF]
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