The material described by LaF3 crystallizes in the trigonal P-3c1 space group. La(1) is bonded in a 9-coordinate geometry to one F(1), two equivalent F(2), and six equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(2) is bonded in a trigonal planar geometry to three equivalent La(1) atoms. In the second F site, F(3) is bonded in a 3-coordinate geometry to three equivalent La(1) atoms. In the third F site, F(1) is bonded in a trigonal planar geometry to three equivalent La(1) atoms. is represented by the CIF card [CIF]
data_LaF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.167
_cell_length_b   7.167
_cell_length_c   7.332
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   326.165
_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  0.342  0.342  0.750  1.0
  La  La1  1  0.000  0.658  0.750  1.0
  La  La2  1  0.658  0.000  0.750  1.0
  La  La3  1  0.658  0.658  0.250  1.0
  La  La4  1  0.000  0.342  0.250  1.0
  La  La5  1  0.342  0.000  0.250  1.0
  F  F6  1  0.000  0.000  0.750  1.0
  F  F7  1  0.000  0.000  0.250  1.0
  F  F8  1  0.333  0.667  0.818  1.0
  F  F9  1  0.667  0.333  0.682  1.0
  F  F10  1  0.667  0.333  0.182  1.0
  F  F11  1  0.333  0.667  0.318  1.0
  F  F12  1  0.312  0.944  0.581  1.0
  F  F13  1  0.056  0.368  0.581  1.0
  F  F14  1  0.632  0.688  0.581  1.0
  F  F15  1  0.368  0.056  0.919  1.0
  F  F16  1  0.688  0.632  0.919  1.0
  F  F17  1  0.944  0.312  0.919  1.0
  F  F18  1  0.688  0.056  0.419  1.0
  F  F19  1  0.944  0.632  0.419  1.0
  F  F20  1  0.368  0.312  0.419  1.0
  F  F21  1  0.632  0.944  0.081  1.0
  F  F22  1  0.312  0.368  0.081  1.0
  F  F23  1  0.056  0.688  0.081  1.0
[/CIF]
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The material described by LaF3 crystallizes in the trigonal P-3c1 space group. La(1) is bonded in a 9-coordinate geometry to one F(1), two equivalent F(2), and six equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(2) is bonded in a trigonal planar geometry to three equivalent La(1) atoms. In the second F site, F(3) is bonded in a 3-coordinate geometry to three equivalent La(1) atoms. In the third F site, F(1) is bonded in a trigonal planar geometry to three equivalent La(1) atoms. is represented by the CIF card [CIF]
data_LaF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.167
_cell_length_b   7.167
_cell_length_c   7.332
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   326.165
_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  0.342  0.342  0.750  1.0
  La  La1  1  0.000  0.658  0.750  1.0
  La  La2  1  0.658  0.000  0.750  1.0
  La  La3  1  0.658  0.658  0.250  1.0
  La  La4  1  0.000  0.342  0.250  1.0
  La  La5  1  0.342  0.000  0.250  1.0
  F  F6  1  0.000  0.000  0.750  1.0
  F  F7  1  0.000  0.000  0.250  1.0
  F  F8  1  0.333  0.667  0.818  1.0
  F  F9  1  0.667  0.333  0.682  1.0
  F  F10  1  0.667  0.333  0.182  1.0
  F  F11  1  0.333  0.667  0.318  1.0
  F  F12  1  0.312  0.944  0.581  1.0
  F  F13  1  0.056  0.368  0.581  1.0
  F  F14  1  0.632  0.688  0.581  1.0
  F  F15  1  0.368  0.056  0.919  1.0
  F  F16  1  0.688  0.632  0.919  1.0
  F  F17  1  0.944  0.312  0.919  1.0
  F  F18  1  0.688  0.056  0.419  1.0
  F  F19  1  0.944  0.632  0.419  1.0
  F  F20  1  0.368  0.312  0.419  1.0
  F  F21  1  0.632  0.944  0.081  1.0
  F  F22  1  0.312  0.368  0.081  1.0
  F  F23  1  0.056  0.688  0.081  1.0
[/CIF]
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