The compound described by FeCuSeS is Stannite-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. Fe(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form FeSe2S2 tetrahedra that share corners with four equivalent Fe(1)Se2S2 tetrahedra and corners with eight equivalent Cu(1)Se2S2 tetrahedra. Cu(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form CuSe2S2 tetrahedra that share corners with four equivalent Cu(1)Se2S2 tetrahedra and corners with eight equivalent Fe(1)Se2S2 tetrahedra. Se(1) is bonded to two equivalent Fe(1) and two equivalent Cu(1) atoms to form SeFe2Cu2 tetrahedra that share corners with four equivalent Se(1)Fe2Cu2 tetrahedra and corners with eight equivalent S(1)Fe2Cu2 tetrahedra. S(1) is bonded to two equivalent Fe(1) and two equivalent Cu(1) atoms to form SFe2Cu2 tetrahedra that share corners with four equivalent S(1)Fe2Cu2 tetrahedra and corners with eight equivalent Se(1)Fe2Cu2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeCuSeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.348
_cell_length_b   5.374
_cell_length_c   6.520
_cell_angle_alpha   65.663
_cell_angle_beta   65.788
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   152.476
_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
  Fe  Fe0  1  0.238  0.738  0.524  1.0
  Fe  Fe1  1  0.512  0.512  0.976  1.0
  Cu  Cu2  1  0.738  0.238  0.524  1.0
  Cu  Cu3  1  0.012  0.012  0.976  1.0
  Se  Se4  1  0.135  0.125  0.250  1.0
  Se  Se5  1  0.615  0.625  0.250  1.0
  S  S6  1  0.375  0.870  0.750  1.0
  S  S7  1  0.875  0.380  0.750  1.0
[/CIF]
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The compound described by FeCuSeS is Stannite-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. Fe(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form FeSe2S2 tetrahedra that share corners with four equivalent Fe(1)Se2S2 tetrahedra and corners with eight equivalent Cu(1)Se2S2 tetrahedra. Cu(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form CuSe2S2 tetrahedra that share corners with four equivalent Cu(1)Se2S2 tetrahedra and corners with eight equivalent Fe(1)Se2S2 tetrahedra. Se(1) is bonded to two equivalent Fe(1) and two equivalent Cu(1) atoms to form SeFe2Cu2 tetrahedra that share corners with four equivalent Se(1)Fe2Cu2 tetrahedra and corners with eight equivalent S(1)Fe2Cu2 tetrahedra. S(1) is bonded to two equivalent Fe(1) and two equivalent Cu(1) atoms to form SFe2Cu2 tetrahedra that share corners with four equivalent S(1)Fe2Cu2 tetrahedra and corners with eight equivalent Se(1)Fe2Cu2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeCuSeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.348
_cell_length_b   5.374
_cell_length_c   6.520
_cell_angle_alpha   65.663
_cell_angle_beta   65.788
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   152.476
_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
  Fe  Fe0  1  0.238  0.738  0.524  1.0
  Fe  Fe1  1  0.512  0.512  0.976  1.0
  Cu  Cu2  1  0.738  0.238  0.524  1.0
  Cu  Cu3  1  0.012  0.012  0.976  1.0
  Se  Se4  1  0.135  0.125  0.250  1.0
  Se  Se5  1  0.615  0.625  0.250  1.0
  S  S6  1  0.375  0.870  0.750  1.0
  S  S7  1  0.875  0.380  0.750  1.0
[/CIF]
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