The crystal structure described by Cu4SnS4 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted trigonal planar geometry to one S(1) and two equivalent S(2) atoms. In the second Cu site, Cu(2) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(2)S4 tetrahedra and corners with four equivalent Sn(1)S4 tetrahedra. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one S(1), one S(3), and two equivalent S(2) atoms. Sn(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form SnS4 tetrahedra that share corners with eight equivalent Cu(2)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cu(1), one Cu(3), two equivalent Cu(2), and one Sn(1) atom to form corner-sharing SCu4Sn trigonal bipyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Cu(1), one Cu(3), two equivalent Cu(2), and one Sn(1) atom. In the third S site, S(3) is bonded to one Cu(3), two equivalent Cu(2), and one Sn(1) atom to form corner-sharing SCu3Sn tetrahedra. is represented by the CIF file [CIF]
data_Cu4SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.437
_cell_length_b   7.636
_cell_length_c   13.648
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   670.868
_cell_formula_units_Z   4
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
  Cu  Cu0  1  0.941  0.250  0.158  1.0
  Cu  Cu1  1  0.626  0.489  0.835  1.0
  Cu  Cu2  1  0.441  0.750  0.342  1.0
  Cu  Cu3  1  0.609  0.250  0.067  1.0
  Cu  Cu4  1  0.126  0.511  0.665  1.0
  Cu  Cu5  1  0.059  0.750  0.842  1.0
  Cu  Cu6  1  0.626  0.011  0.835  1.0
  Cu  Cu7  1  0.874  0.489  0.335  1.0
  Cu  Cu8  1  0.874  0.011  0.335  1.0
  Cu  Cu9  1  0.374  0.511  0.165  1.0
  Cu  Cu10  1  0.126  0.989  0.665  1.0
  Cu  Cu11  1  0.559  0.250  0.658  1.0
  Cu  Cu12  1  0.374  0.989  0.165  1.0
  Cu  Cu13  1  0.109  0.750  0.433  1.0
  Cu  Cu14  1  0.391  0.750  0.933  1.0
  Cu  Cu15  1  0.891  0.250  0.567  1.0
  Sn  Sn16  1  0.874  0.750  0.086  1.0
  Sn  Sn17  1  0.126  0.250  0.914  1.0
  Sn  Sn18  1  0.626  0.750  0.586  1.0
  Sn  Sn19  1  0.374  0.250  0.414  1.0
  S  S20  1  0.244  0.250  0.587  1.0
  S  S21  1  0.237  0.507  0.323  1.0
  S  S22  1  0.263  0.993  0.823  1.0
  S  S23  1  0.260  0.750  0.084  1.0
  S  S24  1  0.740  0.250  0.916  1.0
  S  S25  1  0.256  0.250  0.087  1.0
  S  S26  1  0.737  0.493  0.177  1.0
  S  S27  1  0.263  0.507  0.823  1.0
  S  S28  1  0.744  0.750  0.913  1.0
  S  S29  1  0.756  0.750  0.413  1.0
  S  S30  1  0.737  0.007  0.177  1.0
  S  S31  1  0.760  0.250  0.416  1.0
  S  S32  1  0.763  0.493  0.677  1.0
  S  S33  1  0.237  0.993  0.323  1.0
  S  S34  1  0.763  0.007  0.677  1.0
  S  S35  1  0.240  0.750  0.584  1.0
[/CIF]
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The crystal structure described by Cu4SnS4 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted trigonal planar geometry to one S(1) and two equivalent S(2) atoms. In the second Cu site, Cu(2) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(2)S4 tetrahedra and corners with four equivalent Sn(1)S4 tetrahedra. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one S(1), one S(3), and two equivalent S(2) atoms. Sn(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form SnS4 tetrahedra that share corners with eight equivalent Cu(2)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cu(1), one Cu(3), two equivalent Cu(2), and one Sn(1) atom to form corner-sharing SCu4Sn trigonal bipyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Cu(1), one Cu(3), two equivalent Cu(2), and one Sn(1) atom. In the third S site, S(3) is bonded to one Cu(3), two equivalent Cu(2), and one Sn(1) atom to form corner-sharing SCu3Sn tetrahedra. is represented by the CIF file [CIF]
data_Cu4SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.437
_cell_length_b   7.636
_cell_length_c   13.648
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   670.868
_cell_formula_units_Z   4
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
  Cu  Cu0  1  0.941  0.250  0.158  1.0
  Cu  Cu1  1  0.626  0.489  0.835  1.0
  Cu  Cu2  1  0.441  0.750  0.342  1.0
  Cu  Cu3  1  0.609  0.250  0.067  1.0
  Cu  Cu4  1  0.126  0.511  0.665  1.0
  Cu  Cu5  1  0.059  0.750  0.842  1.0
  Cu  Cu6  1  0.626  0.011  0.835  1.0
  Cu  Cu7  1  0.874  0.489  0.335  1.0
  Cu  Cu8  1  0.874  0.011  0.335  1.0
  Cu  Cu9  1  0.374  0.511  0.165  1.0
  Cu  Cu10  1  0.126  0.989  0.665  1.0
  Cu  Cu11  1  0.559  0.250  0.658  1.0
  Cu  Cu12  1  0.374  0.989  0.165  1.0
  Cu  Cu13  1  0.109  0.750  0.433  1.0
  Cu  Cu14  1  0.391  0.750  0.933  1.0
  Cu  Cu15  1  0.891  0.250  0.567  1.0
  Sn  Sn16  1  0.874  0.750  0.086  1.0
  Sn  Sn17  1  0.126  0.250  0.914  1.0
  Sn  Sn18  1  0.626  0.750  0.586  1.0
  Sn  Sn19  1  0.374  0.250  0.414  1.0
  S  S20  1  0.244  0.250  0.587  1.0
  S  S21  1  0.237  0.507  0.323  1.0
  S  S22  1  0.263  0.993  0.823  1.0
  S  S23  1  0.260  0.750  0.084  1.0
  S  S24  1  0.740  0.250  0.916  1.0
  S  S25  1  0.256  0.250  0.087  1.0
  S  S26  1  0.737  0.493  0.177  1.0
  S  S27  1  0.263  0.507  0.823  1.0
  S  S28  1  0.744  0.750  0.913  1.0
  S  S29  1  0.756  0.750  0.413  1.0
  S  S30  1  0.737  0.007  0.177  1.0
  S  S31  1  0.760  0.250  0.416  1.0
  S  S32  1  0.763  0.493  0.677  1.0
  S  S33  1  0.237  0.993  0.323  1.0
  S  S34  1  0.763  0.007  0.677  1.0
  S  S35  1  0.240  0.750  0.584  1.0
[/CIF]
.