The material described by CsNaF3 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 9-coordinate geometry to two equivalent F(2), three equivalent F(1), and four equivalent F(3) atoms. Na(1) is bonded in a 6-coordinate geometry to one F(3), two equivalent F(1), and three equivalent F(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Na(1) atoms. In the second F site, F(2) is bonded in a 5-coordinate geometry to two equivalent Cs(1) and three equivalent Na(1) atoms. In the third F site, F(3) is bonded in a 5-coordinate geometry to four equivalent Cs(1) and one Na(1) atom. is represented by the CIF card [CIF]
data_CsNaF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.158
_cell_length_b   7.003
_cell_length_c   13.573
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   395.249
_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
  Cs  Cs0  1  0.750  0.106  0.671  1.0
  Cs  Cs1  1  0.250  0.894  0.329  1.0
  Cs  Cs2  1  0.750  0.606  0.829  1.0
  Cs  Cs3  1  0.250  0.394  0.171  1.0
  Na  Na4  1  0.250  0.135  0.926  1.0
  Na  Na5  1  0.750  0.865  0.074  1.0
  Na  Na6  1  0.250  0.635  0.574  1.0
  Na  Na7  1  0.750  0.365  0.426  1.0
  F  F8  1  0.750  0.265  0.989  1.0
  F  F9  1  0.250  0.735  0.011  1.0
  F  F10  1  0.750  0.765  0.511  1.0
  F  F11  1  0.250  0.235  0.489  1.0
  F  F12  1  0.250  0.999  0.088  1.0
  F  F13  1  0.750  0.001  0.912  1.0
  F  F14  1  0.250  0.499  0.412  1.0
  F  F15  1  0.750  0.501  0.588  1.0
  F  F16  1  0.250  0.314  0.790  1.0
  F  F17  1  0.750  0.686  0.210  1.0
  F  F18  1  0.250  0.814  0.710  1.0
  F  F19  1  0.750  0.186  0.290  1.0
[/CIF]
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The material described by CsNaF3 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 9-coordinate geometry to two equivalent F(2), three equivalent F(1), and four equivalent F(3) atoms. Na(1) is bonded in a 6-coordinate geometry to one F(3), two equivalent F(1), and three equivalent F(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Na(1) atoms. In the second F site, F(2) is bonded in a 5-coordinate geometry to two equivalent Cs(1) and three equivalent Na(1) atoms. In the third F site, F(3) is bonded in a 5-coordinate geometry to four equivalent Cs(1) and one Na(1) atom. is represented by the CIF card [CIF]
data_CsNaF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.158
_cell_length_b   7.003
_cell_length_c   13.573
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   395.249
_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
  Cs  Cs0  1  0.750  0.106  0.671  1.0
  Cs  Cs1  1  0.250  0.894  0.329  1.0
  Cs  Cs2  1  0.750  0.606  0.829  1.0
  Cs  Cs3  1  0.250  0.394  0.171  1.0
  Na  Na4  1  0.250  0.135  0.926  1.0
  Na  Na5  1  0.750  0.865  0.074  1.0
  Na  Na6  1  0.250  0.635  0.574  1.0
  Na  Na7  1  0.750  0.365  0.426  1.0
  F  F8  1  0.750  0.265  0.989  1.0
  F  F9  1  0.250  0.735  0.011  1.0
  F  F10  1  0.750  0.765  0.511  1.0
  F  F11  1  0.250  0.235  0.489  1.0
  F  F12  1  0.250  0.999  0.088  1.0
  F  F13  1  0.750  0.001  0.912  1.0
  F  F14  1  0.250  0.499  0.412  1.0
  F  F15  1  0.750  0.501  0.588  1.0
  F  F16  1  0.250  0.314  0.790  1.0
  F  F17  1  0.750  0.686  0.210  1.0
  F  F18  1  0.250  0.814  0.710  1.0
  F  F19  1  0.750  0.186  0.290  1.0
[/CIF]
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