The compound described by CaCuF4 crystallizes in the tetragonal I4/mcm space group. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent F(1) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent F(1) atoms. F(1) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_CaCuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.393
_cell_length_b   5.393
_cell_length_c   6.407
_cell_angle_alpha   114.890
_cell_angle_beta   114.890
_cell_angle_gamma   89.997
_symmetry_Int_Tables_number   1
_cell_volume   149.726
_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  0.250  0.250  0.500  1.0
  Ca  Ca1  1  0.750  0.750  0.500  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  Cu  Cu3  1  0.500  0.000  0.000  1.0
  F  F4  1  0.949  0.449  0.256  1.0
  F  F5  1  0.693  0.193  0.744  1.0
  F  F6  1  0.051  0.551  0.744  1.0
  F  F7  1  0.193  0.051  0.744  1.0
  F  F8  1  0.307  0.807  0.256  1.0
  F  F9  1  0.449  0.307  0.256  1.0
  F  F10  1  0.807  0.949  0.256  1.0
  F  F11  1  0.551  0.693  0.744  1.0
[/CIF]
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The compound described by CaCuF4 crystallizes in the tetragonal I4/mcm space group. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent F(1) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent F(1) atoms. F(1) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_CaCuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.393
_cell_length_b   5.393
_cell_length_c   6.407
_cell_angle_alpha   114.890
_cell_angle_beta   114.890
_cell_angle_gamma   89.997
_symmetry_Int_Tables_number   1
_cell_volume   149.726
_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  0.250  0.250  0.500  1.0
  Ca  Ca1  1  0.750  0.750  0.500  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  Cu  Cu3  1  0.500  0.000  0.000  1.0
  F  F4  1  0.949  0.449  0.256  1.0
  F  F5  1  0.693  0.193  0.744  1.0
  F  F6  1  0.051  0.551  0.744  1.0
  F  F7  1  0.193  0.051  0.744  1.0
  F  F8  1  0.307  0.807  0.256  1.0
  F  F9  1  0.449  0.307  0.256  1.0
  F  F10  1  0.807  0.949  0.256  1.0
  F  F11  1  0.551  0.693  0.744  1.0
[/CIF]
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