The material structure described by CaFeAsF is Parent of FeAs superconductors structured and crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded in a 4-coordinate geometry to four equivalent As(1) and four equivalent F(1) atoms. Fe(1) is bonded to four equivalent As(1) atoms to form a mixture of distorted corner and edge-sharing FeAs4 tetrahedra. As(1) is bonded in a 8-coordinate geometry to four equivalent Ca(1) and four equivalent Fe(1) atoms. F(1) is bonded to four equivalent Ca(1) atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. is represented by the CIF file [CIF]
data_CaFeAsF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.933
_cell_length_b   3.981
_cell_length_c   9.019
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   141.234
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.500  0.000  0.144  1.0
  Ca  Ca1  1  0.000  0.500  0.856  1.0
  Fe  Fe2  1  0.500  0.500  0.492  1.0
  Fe  Fe3  1  0.000  0.000  0.508  1.0
  As  As4  1  0.500  0.000  0.681  1.0
  As  As5  1  0.000  0.500  0.319  1.0
  F  F6  1  0.500  0.500  0.001  1.0
  F  F7  1  0.000  0.000  0.999  1.0
[/CIF]
.
The material structure described by CaFeAsF is Parent of FeAs superconductors structured and crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded in a 4-coordinate geometry to four equivalent As(1) and four equivalent F(1) atoms. Fe(1) is bonded to four equivalent As(1) atoms to form a mixture of distorted corner and edge-sharing FeAs4 tetrahedra. As(1) is bonded in a 8-coordinate geometry to four equivalent Ca(1) and four equivalent Fe(1) atoms. F(1) is bonded to four equivalent Ca(1) atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. is represented by the CIF file [CIF]
data_CaFeAsF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.933
_cell_length_b   3.981
_cell_length_c   9.019
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   141.234
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.500  0.000  0.144  1.0
  Ca  Ca1  1  0.000  0.500  0.856  1.0
  Fe  Fe2  1  0.500  0.500  0.492  1.0
  Fe  Fe3  1  0.000  0.000  0.508  1.0
  As  As4  1  0.500  0.000  0.681  1.0
  As  As5  1  0.000  0.500  0.319  1.0
  F  F6  1  0.500  0.500  0.001  1.0
  F  F7  1  0.000  0.000  0.999  1.0
[/CIF]
.