The material structure described by HgGa2S4 crystallizes in the tetragonal I-4 space group. Hg(1) is bonded to four equivalent S(1) atoms to form HgS4 tetrahedra that share corners with four equivalent Ga(1)S4 tetrahedra and corners with four equivalent Ga(2)S4 tetrahedra. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to four equivalent S(1) atoms to form GaS4 tetrahedra that share corners with four equivalent Hg(1)S4 tetrahedra and corners with four equivalent Ga(2)S4 tetrahedra. In the second Ga site, Ga(2) is bonded to four equivalent S(1) atoms to form GaS4 tetrahedra that share corners with four equivalent Hg(1)S4 tetrahedra and corners with four equivalent Ga(1)S4 tetrahedra. S(1) is bonded in a trigonal non-coplanar geometry to one Hg(1), one Ga(1), and one Ga(2) atom. is represented by the CIF card [CIF]
data_Ga2HgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.582
_cell_length_b   5.582
_cell_length_c   6.486
_cell_angle_alpha   115.488
_cell_angle_beta   115.488
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   160.375
_cell_formula_units_Z   1
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
  Ga  Ga0  1  0.250  0.750  0.500  1.0
  Ga  Ga1  1  0.500  0.500  0.000  1.0
  Hg  Hg2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.867  0.863  0.273  1.0
  S  S4  1  0.590  0.133  0.727  1.0
  S  S5  1  0.137  0.594  0.727  1.0
  S  S6  1  0.406  0.410  0.273  1.0
[/CIF]
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The material structure described by HgGa2S4 crystallizes in the tetragonal I-4 space group. Hg(1) is bonded to four equivalent S(1) atoms to form HgS4 tetrahedra that share corners with four equivalent Ga(1)S4 tetrahedra and corners with four equivalent Ga(2)S4 tetrahedra. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to four equivalent S(1) atoms to form GaS4 tetrahedra that share corners with four equivalent Hg(1)S4 tetrahedra and corners with four equivalent Ga(2)S4 tetrahedra. In the second Ga site, Ga(2) is bonded to four equivalent S(1) atoms to form GaS4 tetrahedra that share corners with four equivalent Hg(1)S4 tetrahedra and corners with four equivalent Ga(1)S4 tetrahedra. S(1) is bonded in a trigonal non-coplanar geometry to one Hg(1), one Ga(1), and one Ga(2) atom. is represented by the CIF card [CIF]
data_Ga2HgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.582
_cell_length_b   5.582
_cell_length_c   6.486
_cell_angle_alpha   115.488
_cell_angle_beta   115.488
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   160.375
_cell_formula_units_Z   1
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
  Ga  Ga0  1  0.250  0.750  0.500  1.0
  Ga  Ga1  1  0.500  0.500  0.000  1.0
  Hg  Hg2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.867  0.863  0.273  1.0
  S  S4  1  0.590  0.133  0.727  1.0
  S  S5  1  0.137  0.594  0.727  1.0
  S  S6  1  0.406  0.410  0.273  1.0
[/CIF]
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