The crystal structure described by CaSn3S7 crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent S(2) and four equivalent S(3) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 5-coordinate geometry to one S(2) and four equivalent S(3) atoms. In the second Sn site, Sn(2) is bonded in a 5-coordinate geometry to one S(1) and four equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a single-bond geometry to one Sn(2) atom. In the second S site, S(2) is bonded in a bent 120 degrees geometry to one Ca(1) and one Sn(1) atom. In the third S site, S(3) is bonded to one Ca(1), one Sn(2), and two equivalent Sn(1) atoms to form a mixture of distorted corner and edge-sharing SCaSn3 tetrahedra. is represented by the CIF card [CIF]
data_CaSn3S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.586
_cell_length_b   6.728
_cell_length_c   13.486
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   597.543
_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  0.884  0.500  0.000  1.0
  Ca  Ca1  1  0.116  0.000  0.500  1.0
  Sn  Sn2  1  0.362  0.500  0.769  1.0
  Sn  Sn3  1  0.362  0.500  0.231  1.0
  Sn  Sn4  1  0.638  0.000  0.731  1.0
  Sn  Sn5  1  0.638  0.000  0.269  1.0
  Sn  Sn6  1  0.400  0.000  0.000  1.0
  Sn  Sn7  1  0.600  0.500  0.500  1.0
  S  S8  1  0.046  0.000  0.000  1.0
  S  S9  1  0.954  0.500  0.500  1.0
  S  S10  1  0.017  0.500  0.808  1.0
  S  S11  1  0.017  0.500  0.192  1.0
  S  S12  1  0.983  0.000  0.692  1.0
  S  S13  1  0.983  0.000  0.308  1.0
  S  S14  1  0.574  0.249  0.874  1.0
  S  S15  1  0.574  0.751  0.874  1.0
  S  S16  1  0.574  0.249  0.126  1.0
  S  S17  1  0.574  0.751  0.126  1.0
  S  S18  1  0.426  0.251  0.626  1.0
  S  S19  1  0.426  0.749  0.626  1.0
  S  S20  1  0.426  0.251  0.374  1.0
  S  S21  1  0.426  0.749  0.374  1.0
[/CIF]
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The crystal structure described by CaSn3S7 crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent S(2) and four equivalent S(3) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 5-coordinate geometry to one S(2) and four equivalent S(3) atoms. In the second Sn site, Sn(2) is bonded in a 5-coordinate geometry to one S(1) and four equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a single-bond geometry to one Sn(2) atom. In the second S site, S(2) is bonded in a bent 120 degrees geometry to one Ca(1) and one Sn(1) atom. In the third S site, S(3) is bonded to one Ca(1), one Sn(2), and two equivalent Sn(1) atoms to form a mixture of distorted corner and edge-sharing SCaSn3 tetrahedra. is represented by the CIF card [CIF]
data_CaSn3S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.586
_cell_length_b   6.728
_cell_length_c   13.486
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   597.543
_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  0.884  0.500  0.000  1.0
  Ca  Ca1  1  0.116  0.000  0.500  1.0
  Sn  Sn2  1  0.362  0.500  0.769  1.0
  Sn  Sn3  1  0.362  0.500  0.231  1.0
  Sn  Sn4  1  0.638  0.000  0.731  1.0
  Sn  Sn5  1  0.638  0.000  0.269  1.0
  Sn  Sn6  1  0.400  0.000  0.000  1.0
  Sn  Sn7  1  0.600  0.500  0.500  1.0
  S  S8  1  0.046  0.000  0.000  1.0
  S  S9  1  0.954  0.500  0.500  1.0
  S  S10  1  0.017  0.500  0.808  1.0
  S  S11  1  0.017  0.500  0.192  1.0
  S  S12  1  0.983  0.000  0.692  1.0
  S  S13  1  0.983  0.000  0.308  1.0
  S  S14  1  0.574  0.249  0.874  1.0
  S  S15  1  0.574  0.751  0.874  1.0
  S  S16  1  0.574  0.249  0.126  1.0
  S  S17  1  0.574  0.751  0.126  1.0
  S  S18  1  0.426  0.251  0.626  1.0
  S  S19  1  0.426  0.749  0.626  1.0
  S  S20  1  0.426  0.251  0.374  1.0
  S  S21  1  0.426  0.749  0.374  1.0
[/CIF]
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