The material described by CaClF is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. Ca(1) is bonded in a 9-coordinate geometry to five equivalent Cl(1) and four equivalent F(1) atoms. Cl(1) is bonded in a 5-coordinate geometry to five equivalent Ca(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 Crystallographic Information File (CIF) [CIF]
data_CaClF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.876
_cell_length_b   3.876
_cell_length_c   6.843
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   102.824
_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  0.805  1.0
  Ca  Ca1  1  0.250  0.250  0.195  1.0
  Cl  Cl2  1  0.250  0.250  0.645  1.0
  Cl  Cl3  1  0.750  0.750  0.355  1.0
  F  F4  1  0.250  0.750  0.000  1.0
  F  F5  1  0.750  0.250  0.000  1.0
[/CIF]
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The material described by CaClF is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. Ca(1) is bonded in a 9-coordinate geometry to five equivalent Cl(1) and four equivalent F(1) atoms. Cl(1) is bonded in a 5-coordinate geometry to five equivalent Ca(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 Crystallographic Information File (CIF) [CIF]
data_CaClF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.876
_cell_length_b   3.876
_cell_length_c   6.843
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   102.824
_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  0.805  1.0
  Ca  Ca1  1  0.250  0.250  0.195  1.0
  Cl  Cl2  1  0.250  0.250  0.645  1.0
  Cl  Cl3  1  0.750  0.750  0.355  1.0
  F  F4  1  0.250  0.750  0.000  1.0
  F  F5  1  0.750  0.250  0.000  1.0
[/CIF]
.