The crystal structure described by CFBr3 is Cubane-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four tribromofluoromethane molecules. C(1) is bonded in a distorted tetrahedral geometry to one Br(1), two equivalent Br(2), and one F(1) atom. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded in a single-bond geometry to one C(1) atom. In the second Br site, Br(1) is bonded in a single-bond geometry to one C(1) atom. F(1) is bonded in a single-bond geometry to one C(1) atom. is represented by the CIF card [CIF]
data_CBr3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.604
_cell_length_b   9.503
_cell_length_c   10.229
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   641.980
_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
  C  C0  1  0.106  0.922  0.250  1.0
  C  C1  1  0.606  0.578  0.750  1.0
  C  C2  1  0.394  0.422  0.250  1.0
  C  C3  1  0.894  0.078  0.750  1.0
  Br  Br4  1  0.869  0.798  0.250  1.0
  Br  Br5  1  0.369  0.702  0.750  1.0
  Br  Br6  1  0.631  0.298  0.250  1.0
  Br  Br7  1  0.131  0.202  0.750  1.0
  Br  Br8  1  0.268  0.893  0.093  1.0
  Br  Br9  1  0.768  0.607  0.907  1.0
  Br  Br10  1  0.232  0.393  0.407  1.0
  Br  Br11  1  0.732  0.107  0.593  1.0
  Br  Br12  1  0.732  0.107  0.907  1.0
  Br  Br13  1  0.232  0.393  0.093  1.0
  Br  Br14  1  0.768  0.607  0.593  1.0
  Br  Br15  1  0.268  0.893  0.407  1.0
  F  F16  1  0.038  0.057  0.250  1.0
  F  F17  1  0.538  0.443  0.750  1.0
  F  F18  1  0.462  0.557  0.250  1.0
  F  F19  1  0.962  0.943  0.750  1.0
[/CIF]
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The crystal structure described by CFBr3 is Cubane-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four tribromofluoromethane molecules. C(1) is bonded in a distorted tetrahedral geometry to one Br(1), two equivalent Br(2), and one F(1) atom. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded in a single-bond geometry to one C(1) atom. In the second Br site, Br(1) is bonded in a single-bond geometry to one C(1) atom. F(1) is bonded in a single-bond geometry to one C(1) atom. is represented by the CIF card [CIF]
data_CBr3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.604
_cell_length_b   9.503
_cell_length_c   10.229
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   641.980
_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
  C  C0  1  0.106  0.922  0.250  1.0
  C  C1  1  0.606  0.578  0.750  1.0
  C  C2  1  0.394  0.422  0.250  1.0
  C  C3  1  0.894  0.078  0.750  1.0
  Br  Br4  1  0.869  0.798  0.250  1.0
  Br  Br5  1  0.369  0.702  0.750  1.0
  Br  Br6  1  0.631  0.298  0.250  1.0
  Br  Br7  1  0.131  0.202  0.750  1.0
  Br  Br8  1  0.268  0.893  0.093  1.0
  Br  Br9  1  0.768  0.607  0.907  1.0
  Br  Br10  1  0.232  0.393  0.407  1.0
  Br  Br11  1  0.732  0.107  0.593  1.0
  Br  Br12  1  0.732  0.107  0.907  1.0
  Br  Br13  1  0.232  0.393  0.093  1.0
  Br  Br14  1  0.768  0.607  0.593  1.0
  Br  Br15  1  0.268  0.893  0.407  1.0
  F  F16  1  0.038  0.057  0.250  1.0
  F  F17  1  0.538  0.443  0.750  1.0
  F  F18  1  0.462  0.557  0.250  1.0
  F  F19  1  0.962  0.943  0.750  1.0
[/CIF]
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