The material structure described by Ba3GaSe4Cl crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one Se(2), one Se(3), four equivalent Se(1), and one Cl(1) atom. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Ga(1), two equivalent Se(2), two equivalent Se(3), three equivalent Se(1), and two equivalent Cl(1) atoms. Ga(1) is bonded to two equivalent Ba(2), one Se(2), one Se(3), and two equivalent Se(1) atoms to form GaBa2Se4 tetrahedra that share corners with two equivalent Cl(1)Ba5 square pyramids and  an edgeedge with one Cl(1)Ba5 square pyramid. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), and one Ga(1) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one Ba(1), four equivalent Ba(2), and one Ga(1) atom. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to one Ba(1), four equivalent Ba(2), and one Ga(1) atom. Cl(1) is bonded to one Ba(1) and four equivalent Ba(2) atoms to form distorted ClBa5 square pyramids that share corners with four equivalent Cl(1)Ba5 square pyramids, corners with two equivalent Ga(1)Ba2Se4 tetrahedra, and  an edgeedge with one Ga(1)Ba2Se4 tetrahedra. is represented by the CIF file [CIF]
data_Ba3GaSe4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.892
_cell_length_b   10.008
_cell_length_c   12.947
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1152.163
_cell_formula_units_Z   4
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  0.583  0.750  0.009  1.0
  Ba  Ba1  1  0.917  0.750  0.509  1.0
  Ba  Ba2  1  0.417  0.250  0.991  1.0
  Ba  Ba3  1  0.083  0.250  0.491  1.0
  Ba  Ba4  1  0.923  0.480  0.830  1.0
  Ba  Ba5  1  0.577  0.020  0.330  1.0
  Ba  Ba6  1  0.077  0.980  0.170  1.0
  Ba  Ba7  1  0.423  0.520  0.670  1.0
  Ba  Ba8  1  0.077  0.520  0.170  1.0
  Ba  Ba9  1  0.423  0.980  0.670  1.0
  Ba  Ba10  1  0.923  0.020  0.830  1.0
  Ba  Ba11  1  0.577  0.480  0.330  1.0
  Ga  Ga12  1  0.187  0.750  0.891  1.0
  Ga  Ga13  1  0.313  0.750  0.391  1.0
  Ga  Ga14  1  0.813  0.250  0.109  1.0
  Ga  Ga15  1  0.687  0.250  0.609  1.0
  Se  Se16  1  0.687  0.456  0.076  1.0
  Se  Se17  1  0.813  0.044  0.576  1.0
  Se  Se18  1  0.313  0.956  0.924  1.0
  Se  Se19  1  0.187  0.544  0.424  1.0
  Se  Se20  1  0.313  0.544  0.924  1.0
  Se  Se21  1  0.187  0.956  0.424  1.0
  Se  Se22  1  0.687  0.044  0.076  1.0
  Se  Se23  1  0.813  0.456  0.576  1.0
  Se  Se24  1  0.361  0.750  0.206  1.0
  Se  Se25  1  0.139  0.750  0.706  1.0
  Se  Se26  1  0.639  0.250  0.794  1.0
  Se  Se27  1  0.861  0.250  0.294  1.0
  Se  Se28  1  0.959  0.750  0.994  1.0
  Se  Se29  1  0.541  0.750  0.494  1.0
  Se  Se30  1  0.041  0.250  0.006  1.0
  Se  Se31  1  0.459  0.250  0.506  1.0
  Cl  Cl32  1  0.661  0.750  0.771  1.0
  Cl  Cl33  1  0.839  0.750  0.271  1.0
  Cl  Cl34  1  0.339  0.250  0.229  1.0
  Cl  Cl35  1  0.161  0.250  0.729  1.0
[/CIF]
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The material structure described by Ba3GaSe4Cl crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one Se(2), one Se(3), four equivalent Se(1), and one Cl(1) atom. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Ga(1), two equivalent Se(2), two equivalent Se(3), three equivalent Se(1), and two equivalent Cl(1) atoms. Ga(1) is bonded to two equivalent Ba(2), one Se(2), one Se(3), and two equivalent Se(1) atoms to form GaBa2Se4 tetrahedra that share corners with two equivalent Cl(1)Ba5 square pyramids and  an edgeedge with one Cl(1)Ba5 square pyramid. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), and one Ga(1) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one Ba(1), four equivalent Ba(2), and one Ga(1) atom. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to one Ba(1), four equivalent Ba(2), and one Ga(1) atom. Cl(1) is bonded to one Ba(1) and four equivalent Ba(2) atoms to form distorted ClBa5 square pyramids that share corners with four equivalent Cl(1)Ba5 square pyramids, corners with two equivalent Ga(1)Ba2Se4 tetrahedra, and  an edgeedge with one Ga(1)Ba2Se4 tetrahedra. is represented by the CIF file [CIF]
data_Ba3GaSe4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.892
_cell_length_b   10.008
_cell_length_c   12.947
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1152.163
_cell_formula_units_Z   4
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  0.583  0.750  0.009  1.0
  Ba  Ba1  1  0.917  0.750  0.509  1.0
  Ba  Ba2  1  0.417  0.250  0.991  1.0
  Ba  Ba3  1  0.083  0.250  0.491  1.0
  Ba  Ba4  1  0.923  0.480  0.830  1.0
  Ba  Ba5  1  0.577  0.020  0.330  1.0
  Ba  Ba6  1  0.077  0.980  0.170  1.0
  Ba  Ba7  1  0.423  0.520  0.670  1.0
  Ba  Ba8  1  0.077  0.520  0.170  1.0
  Ba  Ba9  1  0.423  0.980  0.670  1.0
  Ba  Ba10  1  0.923  0.020  0.830  1.0
  Ba  Ba11  1  0.577  0.480  0.330  1.0
  Ga  Ga12  1  0.187  0.750  0.891  1.0
  Ga  Ga13  1  0.313  0.750  0.391  1.0
  Ga  Ga14  1  0.813  0.250  0.109  1.0
  Ga  Ga15  1  0.687  0.250  0.609  1.0
  Se  Se16  1  0.687  0.456  0.076  1.0
  Se  Se17  1  0.813  0.044  0.576  1.0
  Se  Se18  1  0.313  0.956  0.924  1.0
  Se  Se19  1  0.187  0.544  0.424  1.0
  Se  Se20  1  0.313  0.544  0.924  1.0
  Se  Se21  1  0.187  0.956  0.424  1.0
  Se  Se22  1  0.687  0.044  0.076  1.0
  Se  Se23  1  0.813  0.456  0.576  1.0
  Se  Se24  1  0.361  0.750  0.206  1.0
  Se  Se25  1  0.139  0.750  0.706  1.0
  Se  Se26  1  0.639  0.250  0.794  1.0
  Se  Se27  1  0.861  0.250  0.294  1.0
  Se  Se28  1  0.959  0.750  0.994  1.0
  Se  Se29  1  0.541  0.750  0.494  1.0
  Se  Se30  1  0.041  0.250  0.006  1.0
  Se  Se31  1  0.459  0.250  0.506  1.0
  Cl  Cl32  1  0.661  0.750  0.771  1.0
  Cl  Cl33  1  0.839  0.750  0.271  1.0
  Cl  Cl34  1  0.339  0.250  0.229  1.0
  Cl  Cl35  1  0.161  0.250  0.729  1.0
[/CIF]
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