The crystal structure described by PbF3 crystallizes in the tetragonal P4_2/mcm space group. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 4-coordinate geometry to four equivalent F(1) atoms. In the second Pb site, Pb(2) is bonded in an octahedral geometry to two equivalent F(2) and four equivalent F(1) atoms. There are two inequivalent F sites. In the first F site, F(2) is bonded in a single-bond geometry to one Pb(2) atom. In the second F site, F(1) is bonded in a bent 150 degrees geometry to one Pb(1) and one Pb(2) atom. is represented by the CIF card [CIF]
data_PbF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.342
_cell_length_b   5.342
_cell_length_c   8.878
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   253.372
_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
  Pb  Pb0  1  0.500  0.500  0.500  1.0
  Pb  Pb1  1  0.500  0.500  0.000  1.0
  Pb  Pb2  1  0.000  0.000  0.750  1.0
  Pb  Pb3  1  0.000  0.000  0.250  1.0
  F  F4  1  0.203  0.797  0.592  1.0
  F  F5  1  0.797  0.203  0.592  1.0
  F  F6  1  0.797  0.797  0.408  1.0
  F  F7  1  0.203  0.203  0.408  1.0
  F  F8  1  0.281  0.719  0.250  1.0
  F  F9  1  0.719  0.719  0.750  1.0
  F  F10  1  0.281  0.281  0.750  1.0
  F  F11  1  0.719  0.281  0.250  1.0
  F  F12  1  0.203  0.203  0.092  1.0
  F  F13  1  0.203  0.797  0.908  1.0
  F  F14  1  0.797  0.203  0.908  1.0
  F  F15  1  0.797  0.797  0.092  1.0
[/CIF]
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The crystal structure described by PbF3 crystallizes in the tetragonal P4_2/mcm space group. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 4-coordinate geometry to four equivalent F(1) atoms. In the second Pb site, Pb(2) is bonded in an octahedral geometry to two equivalent F(2) and four equivalent F(1) atoms. There are two inequivalent F sites. In the first F site, F(2) is bonded in a single-bond geometry to one Pb(2) atom. In the second F site, F(1) is bonded in a bent 150 degrees geometry to one Pb(1) and one Pb(2) atom. is represented by the CIF card [CIF]
data_PbF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.342
_cell_length_b   5.342
_cell_length_c   8.878
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   253.372
_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
  Pb  Pb0  1  0.500  0.500  0.500  1.0
  Pb  Pb1  1  0.500  0.500  0.000  1.0
  Pb  Pb2  1  0.000  0.000  0.750  1.0
  Pb  Pb3  1  0.000  0.000  0.250  1.0
  F  F4  1  0.203  0.797  0.592  1.0
  F  F5  1  0.797  0.203  0.592  1.0
  F  F6  1  0.797  0.797  0.408  1.0
  F  F7  1  0.203  0.203  0.408  1.0
  F  F8  1  0.281  0.719  0.250  1.0
  F  F9  1  0.719  0.719  0.750  1.0
  F  F10  1  0.281  0.281  0.750  1.0
  F  F11  1  0.719  0.281  0.250  1.0
  F  F12  1  0.203  0.203  0.092  1.0
  F  F13  1  0.203  0.797  0.908  1.0
  F  F14  1  0.797  0.203  0.908  1.0
  F  F15  1  0.797  0.797  0.092  1.0
[/CIF]
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