The material structure described by BaCuSF is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. Ba(1) is bonded in a 4-coordinate geometry to four equivalent S(1) and four equivalent F(1) atoms. Cu(1) is bonded to four equivalent S(1) atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. S(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Cu(1) atoms. F(1) is bonded to four equivalent Ba(1) atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCuSF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.130
_cell_length_b   4.130
_cell_length_c   9.106
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   155.323
_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
  Ba  Ba0  1  0.000  0.500  0.820  1.0
  Ba  Ba1  1  0.500  0.000  0.180  1.0
  Cu  Cu2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  S  S4  1  0.000  0.500  0.357  1.0
  S  S5  1  0.500  0.000  0.643  1.0
  F  F6  1  0.500  0.500  0.000  1.0
  F  F7  1  0.000  0.000  0.000  1.0
[/CIF]
.
The material structure described by BaCuSF is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. Ba(1) is bonded in a 4-coordinate geometry to four equivalent S(1) and four equivalent F(1) atoms. Cu(1) is bonded to four equivalent S(1) atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. S(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Cu(1) atoms. F(1) is bonded to four equivalent Ba(1) atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCuSF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.130
_cell_length_b   4.130
_cell_length_c   9.106
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   155.323
_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
  Ba  Ba0  1  0.000  0.500  0.820  1.0
  Ba  Ba1  1  0.500  0.000  0.180  1.0
  Cu  Cu2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  S  S4  1  0.000  0.500  0.357  1.0
  S  S5  1  0.500  0.000  0.643  1.0
  F  F6  1  0.500  0.500  0.000  1.0
  F  F7  1  0.000  0.000  0.000  1.0
[/CIF]
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