The structure described by CaFeSO crystallizes in the hexagonal P6_3mc space group. Ca(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent S(1) and three equivalent O(1) atoms. Fe(1) is bonded to three equivalent S(1) and one O(1) atom to form corner-sharing FeS3O tetrahedra. S(1) is bonded to three equivalent Ca(1) and three equivalent Fe(1) atoms to form distorted SCa3Fe3 octahedra that share corners with six equivalent O(1)Ca3Fe tetrahedra, edges with six equivalent S(1)Ca3Fe3 octahedra, and edges with three equivalent O(1)Ca3Fe tetrahedra. O(1) is bonded to three equivalent Ca(1) and one Fe(1) atom to form OCa3Fe tetrahedra that share corners with six equivalent S(1)Ca3Fe3 octahedra, corners with six equivalent O(1)Ca3Fe tetrahedra, and edges with three equivalent S(1)Ca3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 24-66°. is represented by the CIF card [CIF]
data_CaFeSO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.768
_cell_length_b   3.768
_cell_length_c   11.565
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   142.220
_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  0.333  0.667  0.792  1.0
  Ca  Ca1  1  0.667  0.333  0.292  1.0
  Fe  Fe2  1  0.000  0.000  0.058  1.0
  Fe  Fe3  1  0.000  0.000  0.558  1.0
  S  S4  1  0.667  0.333  0.974  1.0
  S  S5  1  0.333  0.667  0.474  1.0
  O  O6  1  0.000  0.000  0.225  1.0
  O  O7  1  0.000  0.000  0.725  1.0
[/CIF]
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The structure described by CaFeSO crystallizes in the hexagonal P6_3mc space group. Ca(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent S(1) and three equivalent O(1) atoms. Fe(1) is bonded to three equivalent S(1) and one O(1) atom to form corner-sharing FeS3O tetrahedra. S(1) is bonded to three equivalent Ca(1) and three equivalent Fe(1) atoms to form distorted SCa3Fe3 octahedra that share corners with six equivalent O(1)Ca3Fe tetrahedra, edges with six equivalent S(1)Ca3Fe3 octahedra, and edges with three equivalent O(1)Ca3Fe tetrahedra. O(1) is bonded to three equivalent Ca(1) and one Fe(1) atom to form OCa3Fe tetrahedra that share corners with six equivalent S(1)Ca3Fe3 octahedra, corners with six equivalent O(1)Ca3Fe tetrahedra, and edges with three equivalent S(1)Ca3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 24-66°. is represented by the CIF card [CIF]
data_CaFeSO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.768
_cell_length_b   3.768
_cell_length_c   11.565
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   142.220
_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  0.333  0.667  0.792  1.0
  Ca  Ca1  1  0.667  0.333  0.292  1.0
  Fe  Fe2  1  0.000  0.000  0.058  1.0
  Fe  Fe3  1  0.000  0.000  0.558  1.0
  S  S4  1  0.667  0.333  0.974  1.0
  S  S5  1  0.333  0.667  0.474  1.0
  O  O6  1  0.000  0.000  0.225  1.0
  O  O7  1  0.000  0.000  0.725  1.0
[/CIF]
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