The compound described by Ba3Ga2S6 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), and four equivalent S(3) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(3), and three equivalent S(2) atoms. Ga(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form edge-sharing GaS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), and two equivalent Ga(1) atoms. In the second S site, S(2) is bonded to one Ba(1), three equivalent Ba(2), and one Ga(1) atom to form a mixture of distorted edge and corner-sharing SBa4Ga trigonal bipyramids. In the third S site, S(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Ga(1) atom to form a mixture of distorted edge and corner-sharing SBa4Ga trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3(GaS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.585
_cell_length_b   8.585
_cell_length_c   9.161
_cell_angle_alpha   89.056
_cell_angle_beta   89.056
_cell_angle_gamma   115.696
_symmetry_Int_Tables_number   1
_cell_volume   608.194
_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
  Ba  Ba0  1  0.036  0.964  0.750  1.0
  Ba  Ba1  1  0.964  0.036  0.250  1.0
  Ba  Ba2  1  0.265  0.542  0.509  1.0
  Ba  Ba3  1  0.458  0.735  0.991  1.0
  Ba  Ba4  1  0.735  0.458  0.491  1.0
  Ba  Ba5  1  0.542  0.265  0.009  1.0
  Ga  Ga6  1  0.980  0.654  0.068  1.0
  Ga  Ga7  1  0.346  0.020  0.432  1.0
  Ga  Ga8  1  0.020  0.346  0.932  1.0
  Ga  Ga9  1  0.654  0.980  0.568  1.0
  S  S10  1  0.531  0.916  0.335  1.0
  S  S11  1  0.084  0.469  0.165  1.0
  S  S12  1  0.469  0.084  0.665  1.0
  S  S13  1  0.916  0.531  0.835  1.0
  S  S14  1  0.269  0.368  0.833  1.0
  S  S15  1  0.632  0.731  0.667  1.0
  S  S16  1  0.731  0.632  0.167  1.0
  S  S17  1  0.368  0.269  0.333  1.0
  S  S18  1  0.201  0.918  0.042  1.0
  S  S19  1  0.082  0.799  0.458  1.0
  S  S20  1  0.918  0.201  0.542  1.0
  S  S21  1  0.799  0.082  0.958  1.0
[/CIF]
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The compound described by Ba3Ga2S6 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), and four equivalent S(3) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(3), and three equivalent S(2) atoms. Ga(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form edge-sharing GaS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), and two equivalent Ga(1) atoms. In the second S site, S(2) is bonded to one Ba(1), three equivalent Ba(2), and one Ga(1) atom to form a mixture of distorted edge and corner-sharing SBa4Ga trigonal bipyramids. In the third S site, S(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Ga(1) atom to form a mixture of distorted edge and corner-sharing SBa4Ga trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3(GaS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.585
_cell_length_b   8.585
_cell_length_c   9.161
_cell_angle_alpha   89.056
_cell_angle_beta   89.056
_cell_angle_gamma   115.696
_symmetry_Int_Tables_number   1
_cell_volume   608.194
_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
  Ba  Ba0  1  0.036  0.964  0.750  1.0
  Ba  Ba1  1  0.964  0.036  0.250  1.0
  Ba  Ba2  1  0.265  0.542  0.509  1.0
  Ba  Ba3  1  0.458  0.735  0.991  1.0
  Ba  Ba4  1  0.735  0.458  0.491  1.0
  Ba  Ba5  1  0.542  0.265  0.009  1.0
  Ga  Ga6  1  0.980  0.654  0.068  1.0
  Ga  Ga7  1  0.346  0.020  0.432  1.0
  Ga  Ga8  1  0.020  0.346  0.932  1.0
  Ga  Ga9  1  0.654  0.980  0.568  1.0
  S  S10  1  0.531  0.916  0.335  1.0
  S  S11  1  0.084  0.469  0.165  1.0
  S  S12  1  0.469  0.084  0.665  1.0
  S  S13  1  0.916  0.531  0.835  1.0
  S  S14  1  0.269  0.368  0.833  1.0
  S  S15  1  0.632  0.731  0.667  1.0
  S  S16  1  0.731  0.632  0.167  1.0
  S  S17  1  0.368  0.269  0.333  1.0
  S  S18  1  0.201  0.918  0.042  1.0
  S  S19  1  0.082  0.799  0.458  1.0
  S  S20  1  0.918  0.201  0.542  1.0
  S  S21  1  0.799  0.082  0.958  1.0
[/CIF]
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