The material described by ThF4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 8-coordinate geometry to two equivalent F(2), two equivalent F(4), two equivalent F(5), and two equivalent F(7) atoms. In the second Th site, Th(2) is bonded in a 8-coordinate geometry to one F(2), one F(3), one F(4), one F(5), one F(6), one F(7), and two equivalent F(1) atoms. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Th(2) atoms. In the second F site, F(2) is bonded in a linear geometry to one Th(1) and one Th(2) atom. In the third F site, F(3) is bonded in a linear geometry to two equivalent Th(2) atoms. In the fourth F site, F(4) is bonded in a linear geometry to one Th(1) and one Th(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Th(1) and one Th(2) atom. In the sixth F site, F(6) is bonded in a linear geometry to two equivalent Th(2) atoms. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Th(1) and one Th(2) atom. is represented by the CIF card [CIF]
data_ThF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.563
_cell_length_b   8.564
_cell_length_c   8.564
_cell_angle_alpha   80.378
_cell_angle_beta   63.063
_cell_angle_gamma   63.063
_symmetry_Int_Tables_number   1
_cell_volume   498.576
_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
  Th  Th0  1  0.250  0.213  0.787  1.0
  Th  Th1  1  0.750  0.787  0.213  1.0
  Th  Th2  1  0.170  0.776  0.632  1.0
  Th  Th3  1  0.330  0.368  0.224  1.0
  Th  Th4  1  0.830  0.224  0.368  1.0
  Th  Th5  1  0.670  0.632  0.776  1.0
  F  F6  1  0.398  0.681  0.740  1.0
  F  F7  1  0.102  0.260  0.319  1.0
  F  F8  1  0.602  0.319  0.260  1.0
  F  F9  1  0.898  0.740  0.681  1.0
  F  F10  1  0.568  0.187  0.598  1.0
  F  F11  1  0.932  0.402  0.813  1.0
  F  F12  1  0.750  0.397  0.603  1.0
  F  F13  1  0.250  0.603  0.397  1.0
  F  F14  1  0.719  0.738  0.497  1.0
  F  F15  1  0.781  0.503  0.262  1.0
  F  F16  1  0.281  0.262  0.503  1.0
  F  F17  1  0.219  0.497  0.738  1.0
  F  F18  1  0.845  0.973  0.278  1.0
  F  F19  1  0.655  0.722  0.027  1.0
  F  F20  1  0.155  0.027  0.722  1.0
  F  F21  1  0.345  0.278  0.973  1.0
  F  F22  1  0.000  0.000  0.500  1.0
  F  F23  1  0.500  0.500  0.000  1.0
  F  F24  1  0.958  0.825  0.933  1.0
  F  F25  1  0.542  0.067  0.175  1.0
  F  F26  1  0.042  0.175  0.067  1.0
  F  F27  1  0.458  0.933  0.825  1.0
  F  F28  1  0.068  0.598  0.187  1.0
  F  F29  1  0.432  0.813  0.402  1.0
[/CIF]
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The material described by ThF4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 8-coordinate geometry to two equivalent F(2), two equivalent F(4), two equivalent F(5), and two equivalent F(7) atoms. In the second Th site, Th(2) is bonded in a 8-coordinate geometry to one F(2), one F(3), one F(4), one F(5), one F(6), one F(7), and two equivalent F(1) atoms. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Th(2) atoms. In the second F site, F(2) is bonded in a linear geometry to one Th(1) and one Th(2) atom. In the third F site, F(3) is bonded in a linear geometry to two equivalent Th(2) atoms. In the fourth F site, F(4) is bonded in a linear geometry to one Th(1) and one Th(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Th(1) and one Th(2) atom. In the sixth F site, F(6) is bonded in a linear geometry to two equivalent Th(2) atoms. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Th(1) and one Th(2) atom. is represented by the CIF card [CIF]
data_ThF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.563
_cell_length_b   8.564
_cell_length_c   8.564
_cell_angle_alpha   80.378
_cell_angle_beta   63.063
_cell_angle_gamma   63.063
_symmetry_Int_Tables_number   1
_cell_volume   498.576
_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
  Th  Th0  1  0.250  0.213  0.787  1.0
  Th  Th1  1  0.750  0.787  0.213  1.0
  Th  Th2  1  0.170  0.776  0.632  1.0
  Th  Th3  1  0.330  0.368  0.224  1.0
  Th  Th4  1  0.830  0.224  0.368  1.0
  Th  Th5  1  0.670  0.632  0.776  1.0
  F  F6  1  0.398  0.681  0.740  1.0
  F  F7  1  0.102  0.260  0.319  1.0
  F  F8  1  0.602  0.319  0.260  1.0
  F  F9  1  0.898  0.740  0.681  1.0
  F  F10  1  0.568  0.187  0.598  1.0
  F  F11  1  0.932  0.402  0.813  1.0
  F  F12  1  0.750  0.397  0.603  1.0
  F  F13  1  0.250  0.603  0.397  1.0
  F  F14  1  0.719  0.738  0.497  1.0
  F  F15  1  0.781  0.503  0.262  1.0
  F  F16  1  0.281  0.262  0.503  1.0
  F  F17  1  0.219  0.497  0.738  1.0
  F  F18  1  0.845  0.973  0.278  1.0
  F  F19  1  0.655  0.722  0.027  1.0
  F  F20  1  0.155  0.027  0.722  1.0
  F  F21  1  0.345  0.278  0.973  1.0
  F  F22  1  0.000  0.000  0.500  1.0
  F  F23  1  0.500  0.500  0.000  1.0
  F  F24  1  0.958  0.825  0.933  1.0
  F  F25  1  0.542  0.067  0.175  1.0
  F  F26  1  0.042  0.175  0.067  1.0
  F  F27  1  0.458  0.933  0.825  1.0
  F  F28  1  0.068  0.598  0.187  1.0
  F  F29  1  0.432  0.813  0.402  1.0
[/CIF]
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