The material structure described by Ba4F4MnGa2S6 crystallizes in the orthorhombic Cmce space group. Ba(1) is bonded in a 4-coordinate geometry to one S(1), four equivalent S(2), two equivalent F(1), and two equivalent F(2) atoms. Mn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form MnS6 octahedra that share corners with four equivalent Ga(1)S4 tetrahedra and edges with two equivalent Ga(1)S4 tetrahedra. Ga(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form GaS4 tetrahedra that share corners with two equivalent Mn(1)S6 octahedra, corners with two equivalent Ga(1)S4 tetrahedra, and  an edgeedge with one Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-59°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Mn(1), and one Ga(1) atom. In the second S site, S(1) is bonded to two equivalent Ba(1), one Mn(1), and two equivalent Ga(1) atoms to form distorted SBa2MnGa2 trigonal bipyramids that share corners with four equivalent F(1)Ba4 tetrahedra, corners with four equivalent F(2)Ba4 tetrahedra, and corners with three equivalent S(1)Ba2MnGa2 trigonal bipyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent Ba(1) atoms to form FBa4 tetrahedra that share corners with four equivalent F(2)Ba4 tetrahedra, corners with four equivalent S(1)Ba2MnGa2 trigonal bipyramids, edges with two equivalent F(1)Ba4 tetrahedra, and edges with two equivalent F(2)Ba4 tetrahedra. In the second F site, F(2) is bonded to four equivalent Ba(1) atoms to form FBa4 tetrahedra that share corners with four equivalent F(1)Ba4 tetrahedra, corners with four equivalent S(1)Ba2MnGa2 trigonal bipyramids, edges with two equivalent F(1)Ba4 tetrahedra, and edges with two equivalent F(2)Ba4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4MnGa2(S3F2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.995
_cell_length_b   9.995
_cell_length_c   12.972
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   143.688
_symmetry_Int_Tables_number   1
_cell_volume   767.423
_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  0.064  0.407  0.375  1.0
  Ba  Ba1  1  0.593  0.936  0.625  1.0
  Ba  Ba2  1  0.093  0.436  0.875  1.0
  Ba  Ba3  1  0.564  0.907  0.125  1.0
  Ba  Ba4  1  0.936  0.593  0.625  1.0
  Ba  Ba5  1  0.407  0.064  0.375  1.0
  Ba  Ba6  1  0.907  0.564  0.125  1.0
  Ba  Ba7  1  0.436  0.093  0.875  1.0
  Mn  Mn8  1  0.500  0.500  0.500  1.0
  Mn  Mn9  1  0.000  0.000  0.000  1.0
  Ga  Ga10  1  0.856  0.856  0.326  1.0
  Ga  Ga11  1  0.144  0.144  0.674  1.0
  Ga  Ga12  1  0.644  0.644  0.826  1.0
  Ga  Ga13  1  0.356  0.356  0.174  1.0
  S  S14  1  0.230  0.230  0.343  1.0
  S  S15  1  0.770  0.770  0.657  1.0
  S  S16  1  0.270  0.270  0.843  1.0
  S  S17  1  0.730  0.730  0.157  1.0
  S  S18  1  0.825  0.625  0.396  1.0
  S  S19  1  0.375  0.175  0.604  1.0
  S  S20  1  0.875  0.675  0.896  1.0
  S  S21  1  0.325  0.125  0.104  1.0
  S  S22  1  0.175  0.375  0.604  1.0
  S  S23  1  0.625  0.825  0.396  1.0
  S  S24  1  0.125  0.325  0.104  1.0
  S  S25  1  0.675  0.875  0.896  1.0
  F  F26  1  0.748  0.252  0.500  1.0
  F  F27  1  0.248  0.752  0.000  1.0
  F  F28  1  0.252  0.748  0.500  1.0
  F  F29  1  0.752  0.248  0.000  1.0
  F  F30  1  0.234  0.734  0.250  1.0
  F  F31  1  0.266  0.766  0.750  1.0
  F  F32  1  0.766  0.266  0.750  1.0
  F  F33  1  0.734  0.234  0.250  1.0
[/CIF]
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The material structure described by Ba4F4MnGa2S6 crystallizes in the orthorhombic Cmce space group. Ba(1) is bonded in a 4-coordinate geometry to one S(1), four equivalent S(2), two equivalent F(1), and two equivalent F(2) atoms. Mn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form MnS6 octahedra that share corners with four equivalent Ga(1)S4 tetrahedra and edges with two equivalent Ga(1)S4 tetrahedra. Ga(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form GaS4 tetrahedra that share corners with two equivalent Mn(1)S6 octahedra, corners with two equivalent Ga(1)S4 tetrahedra, and  an edgeedge with one Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-59°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Mn(1), and one Ga(1) atom. In the second S site, S(1) is bonded to two equivalent Ba(1), one Mn(1), and two equivalent Ga(1) atoms to form distorted SBa2MnGa2 trigonal bipyramids that share corners with four equivalent F(1)Ba4 tetrahedra, corners with four equivalent F(2)Ba4 tetrahedra, and corners with three equivalent S(1)Ba2MnGa2 trigonal bipyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent Ba(1) atoms to form FBa4 tetrahedra that share corners with four equivalent F(2)Ba4 tetrahedra, corners with four equivalent S(1)Ba2MnGa2 trigonal bipyramids, edges with two equivalent F(1)Ba4 tetrahedra, and edges with two equivalent F(2)Ba4 tetrahedra. In the second F site, F(2) is bonded to four equivalent Ba(1) atoms to form FBa4 tetrahedra that share corners with four equivalent F(1)Ba4 tetrahedra, corners with four equivalent S(1)Ba2MnGa2 trigonal bipyramids, edges with two equivalent F(1)Ba4 tetrahedra, and edges with two equivalent F(2)Ba4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4MnGa2(S3F2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.995
_cell_length_b   9.995
_cell_length_c   12.972
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   143.688
_symmetry_Int_Tables_number   1
_cell_volume   767.423
_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  0.064  0.407  0.375  1.0
  Ba  Ba1  1  0.593  0.936  0.625  1.0
  Ba  Ba2  1  0.093  0.436  0.875  1.0
  Ba  Ba3  1  0.564  0.907  0.125  1.0
  Ba  Ba4  1  0.936  0.593  0.625  1.0
  Ba  Ba5  1  0.407  0.064  0.375  1.0
  Ba  Ba6  1  0.907  0.564  0.125  1.0
  Ba  Ba7  1  0.436  0.093  0.875  1.0
  Mn  Mn8  1  0.500  0.500  0.500  1.0
  Mn  Mn9  1  0.000  0.000  0.000  1.0
  Ga  Ga10  1  0.856  0.856  0.326  1.0
  Ga  Ga11  1  0.144  0.144  0.674  1.0
  Ga  Ga12  1  0.644  0.644  0.826  1.0
  Ga  Ga13  1  0.356  0.356  0.174  1.0
  S  S14  1  0.230  0.230  0.343  1.0
  S  S15  1  0.770  0.770  0.657  1.0
  S  S16  1  0.270  0.270  0.843  1.0
  S  S17  1  0.730  0.730  0.157  1.0
  S  S18  1  0.825  0.625  0.396  1.0
  S  S19  1  0.375  0.175  0.604  1.0
  S  S20  1  0.875  0.675  0.896  1.0
  S  S21  1  0.325  0.125  0.104  1.0
  S  S22  1  0.175  0.375  0.604  1.0
  S  S23  1  0.625  0.825  0.396  1.0
  S  S24  1  0.125  0.325  0.104  1.0
  S  S25  1  0.675  0.875  0.896  1.0
  F  F26  1  0.748  0.252  0.500  1.0
  F  F27  1  0.248  0.752  0.000  1.0
  F  F28  1  0.252  0.748  0.500  1.0
  F  F29  1  0.752  0.248  0.000  1.0
  F  F30  1  0.234  0.734  0.250  1.0
  F  F31  1  0.266  0.766  0.750  1.0
  F  F32  1  0.766  0.266  0.750  1.0
  F  F33  1  0.734  0.234  0.250  1.0
[/CIF]
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