The compound described by CaTiF4 crystallizes in the tetragonal I4/mcm space group. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent F(1) atoms. Ti(1) is bonded in a square co-planar geometry to four equivalent F(1) atoms. F(1) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Ti(1) atom. is represented by the CIF card [CIF]
data_CaTiF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.735
_cell_length_b   6.735
_cell_length_c   6.735
_cell_angle_alpha   131.834
_cell_angle_beta   131.834
_cell_angle_gamma   70.492
_symmetry_Int_Tables_number   1
_cell_volume   166.198
_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  0.750  0.750  0.000  1.0
  Ca  Ca1  1  0.250  0.250  0.000  1.0
  Ti  Ti2  1  0.000  0.500  0.500  1.0
  Ti  Ti3  1  0.500  0.000  0.500  1.0
  F  F4  1  0.946  0.446  0.129  1.0
  F  F5  1  0.682  0.182  0.129  1.0
  F  F6  1  0.054  0.554  0.871  1.0
  F  F7  1  0.554  0.682  0.500  1.0
  F  F8  1  0.318  0.818  0.871  1.0
  F  F9  1  0.818  0.946  0.500  1.0
  F  F10  1  0.446  0.318  0.500  1.0
  F  F11  1  0.182  0.054  0.500  1.0
[/CIF]
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The compound described by CaTiF4 crystallizes in the tetragonal I4/mcm space group. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent F(1) atoms. Ti(1) is bonded in a square co-planar geometry to four equivalent F(1) atoms. F(1) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Ti(1) atom. is represented by the CIF card [CIF]
data_CaTiF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.735
_cell_length_b   6.735
_cell_length_c   6.735
_cell_angle_alpha   131.834
_cell_angle_beta   131.834
_cell_angle_gamma   70.492
_symmetry_Int_Tables_number   1
_cell_volume   166.198
_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  0.750  0.750  0.000  1.0
  Ca  Ca1  1  0.250  0.250  0.000  1.0
  Ti  Ti2  1  0.000  0.500  0.500  1.0
  Ti  Ti3  1  0.500  0.000  0.500  1.0
  F  F4  1  0.946  0.446  0.129  1.0
  F  F5  1  0.682  0.182  0.129  1.0
  F  F6  1  0.054  0.554  0.871  1.0
  F  F7  1  0.554  0.682  0.500  1.0
  F  F8  1  0.318  0.818  0.871  1.0
  F  F9  1  0.818  0.946  0.500  1.0
  F  F10  1  0.446  0.318  0.500  1.0
  F  F11  1  0.182  0.054  0.500  1.0
[/CIF]
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