The compound described by ZnGa4S7 crystallizes in the orthorhombic Pmn2_1 space group. Zn(1) is bonded in a distorted trigonal non-coplanar geometry to one S(4) and two equivalent S(1) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form corner-sharing GaS4 tetrahedra. In the second Ga site, Ga(2) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form corner-sharing GaS4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one Zn(1), one Ga(1), and one Ga(2) atom. In the second S site, S(2) is bonded in a water-like geometry to one Ga(1) and one Ga(2) atom. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Ga(1) and two equivalent Ga(2) atoms. In the fourth S site, S(4) is bonded in a distorted trigonal non-coplanar geometry to one Zn(1) and two equivalent Ga(1) atoms. is represented by the CIF card [CIF]
data_ZnGa4S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.150
_cell_length_b   6.522
_cell_length_c   15.389
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   617.205
_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
  Zn  Zn0  1  0.423  0.666  0.500  1.0
  Zn  Zn1  1  0.923  0.334  0.000  1.0
  Ga  Ga2  1  0.601  0.140  0.873  1.0
  Ga  Ga3  1  0.601  0.140  0.127  1.0
  Ga  Ga4  1  0.101  0.860  0.627  1.0
  Ga  Ga5  1  0.101  0.860  0.373  1.0
  Ga  Ga6  1  0.600  0.665  0.757  1.0
  Ga  Ga7  1  0.600  0.665  0.243  1.0
  Ga  Ga8  1  0.100  0.335  0.743  1.0
  Ga  Ga9  1  0.100  0.335  0.257  1.0
  S  S10  1  0.484  0.823  0.630  1.0
  S  S11  1  0.484  0.823  0.370  1.0
  S  S12  1  0.984  0.177  0.870  1.0
  S  S13  1  0.984  0.177  0.130  1.0
  S  S14  1  0.482  0.818  0.878  1.0
  S  S15  1  0.482  0.818  0.122  1.0
  S  S16  1  0.982  0.182  0.622  1.0
  S  S17  1  0.982  0.182  0.378  1.0
  S  S18  1  0.482  0.326  0.751  1.0
  S  S19  1  0.482  0.326  0.249  1.0
  S  S20  1  0.982  0.674  0.749  1.0
  S  S21  1  0.982  0.674  0.251  1.0
  S  S22  1  0.036  0.669  0.500  1.0
  S  S23  1  0.536  0.331  0.000  1.0
[/CIF]
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The compound described by ZnGa4S7 crystallizes in the orthorhombic Pmn2_1 space group. Zn(1) is bonded in a distorted trigonal non-coplanar geometry to one S(4) and two equivalent S(1) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form corner-sharing GaS4 tetrahedra. In the second Ga site, Ga(2) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form corner-sharing GaS4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one Zn(1), one Ga(1), and one Ga(2) atom. In the second S site, S(2) is bonded in a water-like geometry to one Ga(1) and one Ga(2) atom. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Ga(1) and two equivalent Ga(2) atoms. In the fourth S site, S(4) is bonded in a distorted trigonal non-coplanar geometry to one Zn(1) and two equivalent Ga(1) atoms. is represented by the CIF card [CIF]
data_ZnGa4S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.150
_cell_length_b   6.522
_cell_length_c   15.389
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   617.205
_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
  Zn  Zn0  1  0.423  0.666  0.500  1.0
  Zn  Zn1  1  0.923  0.334  0.000  1.0
  Ga  Ga2  1  0.601  0.140  0.873  1.0
  Ga  Ga3  1  0.601  0.140  0.127  1.0
  Ga  Ga4  1  0.101  0.860  0.627  1.0
  Ga  Ga5  1  0.101  0.860  0.373  1.0
  Ga  Ga6  1  0.600  0.665  0.757  1.0
  Ga  Ga7  1  0.600  0.665  0.243  1.0
  Ga  Ga8  1  0.100  0.335  0.743  1.0
  Ga  Ga9  1  0.100  0.335  0.257  1.0
  S  S10  1  0.484  0.823  0.630  1.0
  S  S11  1  0.484  0.823  0.370  1.0
  S  S12  1  0.984  0.177  0.870  1.0
  S  S13  1  0.984  0.177  0.130  1.0
  S  S14  1  0.482  0.818  0.878  1.0
  S  S15  1  0.482  0.818  0.122  1.0
  S  S16  1  0.982  0.182  0.622  1.0
  S  S17  1  0.982  0.182  0.378  1.0
  S  S18  1  0.482  0.326  0.751  1.0
  S  S19  1  0.482  0.326  0.249  1.0
  S  S20  1  0.982  0.674  0.749  1.0
  S  S21  1  0.982  0.674  0.251  1.0
  S  S22  1  0.036  0.669  0.500  1.0
  S  S23  1  0.536  0.331  0.000  1.0
[/CIF]
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