The material described by CsBa3Ga5(Se5Cl)2 crystallizes in the triclinic P1 space group. Cs(1) is bonded in a 10-coordinate geometry to one Se(10), one Se(2), one Se(3), one Se(4), one Se(5), one Se(6), one Se(7), one Se(9), one Cl(1), and one Cl(2) atom. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one Se(1), one Se(10), one Se(3), one Se(4), one Se(5), one Se(6), one Se(8), one Se(9), one Cl(1), and one Cl(2) atom. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Se(1), one Se(2), one Se(4), one Se(5), one Se(6), one Se(7), one Se(8), one Se(9), one Cl(1), and one Cl(2) atom. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one Se(1), one Se(10), one Se(3), one Se(6), one Se(7), one Se(8), one Cl(1), and one Cl(2) atom. There are five inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one Se(1), one Se(5), one Se(7), and one Se(9) atom to form corner-sharing GaSe4 tetrahedra. In the second Ga site, Ga(2) is bonded to one Se(10), one Se(2), one Se(5), and one Se(8) atom to form corner-sharing GaSe4 tetrahedra. In the third Ga site, Ga(3) is bonded to one Se(3), one Se(6), one Se(8), and one Se(9) atom to form corner-sharing GaSe4 tetrahedra. In the fourth Ga site, Ga(4) is bonded to one Se(10), one Se(4), one Se(6), and one Se(7) atom to form corner-sharing GaSe4 tetrahedra. In the fifth Ga site, Ga(5) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form corner-sharing GaSe4 tetrahedra. There are ten inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted water-like geometry to one Ba(1), one Ba(2), one Ba(3), one Ga(1), and one Ga(5) atom. In the second Se site, Se(2) is bonded in a 2-coordinate geometry to one Cs(1), one Ba(2), one Ga(2), and one Ga(5) atom. In the third Se site, Se(3) is bonded in a distorted water-like geometry to one Cs(1), one Ba(1), one Ba(3), one Ga(3), and one Ga(5) atom. In the fourth Se site, Se(4) is bonded in a distorted water-like geometry to one Cs(1), one Ba(1), one Ba(2), one Ga(4), and one Ga(5) atom. In the fifth Se site, Se(5) is bonded in a distorted water-like geometry to one Cs(1), one Ba(1), one Ba(2), one Ga(1), and one Ga(2) atom. In the sixth Se site, Se(6) is bonded in a distorted water-like geometry to one Cs(1), one Ba(1), one Ba(2), one Ba(3), one Ga(3), and one Ga(4) atom. In the seventh Se site, Se(7) is bonded in a distorted water-like geometry to one Cs(1), one Ba(2), one Ba(3), one Ga(1), and one Ga(4) atom. In the eighth Se site, Se(8) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ga(2), and one Ga(3) atom. In the ninth Se site, Se(9) is bonded in a 5-coordinate geometry to one Cs(1), one Ba(1), one Ba(2), one Ga(1), and one Ga(3) atom. In the tenth Se site, Se(10) is bonded in a 5-coordinate geometry to one Cs(1), one Ba(1), one Ba(3), one Ga(2), and one Ga(4) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Cs(1), one Ba(1), one Ba(2), and one Ba(3) atom to form corner-sharing ClCsBa3 tetrahedra. In the second Cl site, Cl(2) is bonded to one Cs(1), one Ba(1), one Ba(2), and one Ba(3) atom to form corner-sharing ClCsBa3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsBa3Ga5(Se5Cl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.855
_cell_length_b   8.935
_cell_length_c   10.145
_cell_angle_alpha   115.907
_cell_angle_beta   115.771
_cell_angle_gamma   90.319
_symmetry_Int_Tables_number   1
_cell_volume   630.929
_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
  Cs  Cs0  1  0.258  0.646  0.774  1.0
  Ba  Ba1  1  0.519  0.121  0.770  1.0
  Ba  Ba2  1  0.878  0.751  0.230  1.0
  Ba  Ba3  1  0.356  0.477  0.231  1.0
  Ga  Ga4  1  0.857  0.265  0.334  1.0
  Ga  Ga5  1  0.474  0.070  0.329  1.0
  Ga  Ga6  1  0.928  0.147  0.672  1.0
  Ga  Ga7  1  0.740  0.528  0.670  1.0
  Ga  Ga8  1  0.004  0.001  0.001  1.0
  Se  Se9  1  0.950  0.281  0.145  1.0
  Se  Se10  1  0.191  0.872  0.155  1.0
  Se  Se11  1  0.139  0.063  0.859  1.0
  Se  Se12  1  0.721  0.806  0.855  1.0
  Se  Se13  1  0.574  0.069  0.143  1.0
  Se  Se14  1  0.919  0.427  0.858  1.0
  Se  Se15  1  0.811  0.548  0.471  1.0
  Se  Se16  1  0.651  0.932  0.483  1.0
  Se  Se17  1  0.061  0.160  0.510  1.0
  Se  Se18  1  0.450  0.344  0.516  1.0
  Cl  Cl19  1  0.518  0.487  0.015  1.0
  Cl  Cl20  1  0.249  0.756  0.480  1.0
[/CIF]
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The material described by CsBa3Ga5(Se5Cl)2 crystallizes in the triclinic P1 space group. Cs(1) is bonded in a 10-coordinate geometry to one Se(10), one Se(2), one Se(3), one Se(4), one Se(5), one Se(6), one Se(7), one Se(9), one Cl(1), and one Cl(2) atom. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one Se(1), one Se(10), one Se(3), one Se(4), one Se(5), one Se(6), one Se(8), one Se(9), one Cl(1), and one Cl(2) atom. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Se(1), one Se(2), one Se(4), one Se(5), one Se(6), one Se(7), one Se(8), one Se(9), one Cl(1), and one Cl(2) atom. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one Se(1), one Se(10), one Se(3), one Se(6), one Se(7), one Se(8), one Cl(1), and one Cl(2) atom. There are five inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one Se(1), one Se(5), one Se(7), and one Se(9) atom to form corner-sharing GaSe4 tetrahedra. In the second Ga site, Ga(2) is bonded to one Se(10), one Se(2), one Se(5), and one Se(8) atom to form corner-sharing GaSe4 tetrahedra. In the third Ga site, Ga(3) is bonded to one Se(3), one Se(6), one Se(8), and one Se(9) atom to form corner-sharing GaSe4 tetrahedra. In the fourth Ga site, Ga(4) is bonded to one Se(10), one Se(4), one Se(6), and one Se(7) atom to form corner-sharing GaSe4 tetrahedra. In the fifth Ga site, Ga(5) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form corner-sharing GaSe4 tetrahedra. There are ten inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted water-like geometry to one Ba(1), one Ba(2), one Ba(3), one Ga(1), and one Ga(5) atom. In the second Se site, Se(2) is bonded in a 2-coordinate geometry to one Cs(1), one Ba(2), one Ga(2), and one Ga(5) atom. In the third Se site, Se(3) is bonded in a distorted water-like geometry to one Cs(1), one Ba(1), one Ba(3), one Ga(3), and one Ga(5) atom. In the fourth Se site, Se(4) is bonded in a distorted water-like geometry to one Cs(1), one Ba(1), one Ba(2), one Ga(4), and one Ga(5) atom. In the fifth Se site, Se(5) is bonded in a distorted water-like geometry to one Cs(1), one Ba(1), one Ba(2), one Ga(1), and one Ga(2) atom. In the sixth Se site, Se(6) is bonded in a distorted water-like geometry to one Cs(1), one Ba(1), one Ba(2), one Ba(3), one Ga(3), and one Ga(4) atom. In the seventh Se site, Se(7) is bonded in a distorted water-like geometry to one Cs(1), one Ba(2), one Ba(3), one Ga(1), and one Ga(4) atom. In the eighth Se site, Se(8) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ga(2), and one Ga(3) atom. In the ninth Se site, Se(9) is bonded in a 5-coordinate geometry to one Cs(1), one Ba(1), one Ba(2), one Ga(1), and one Ga(3) atom. In the tenth Se site, Se(10) is bonded in a 5-coordinate geometry to one Cs(1), one Ba(1), one Ba(3), one Ga(2), and one Ga(4) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Cs(1), one Ba(1), one Ba(2), and one Ba(3) atom to form corner-sharing ClCsBa3 tetrahedra. In the second Cl site, Cl(2) is bonded to one Cs(1), one Ba(1), one Ba(2), and one Ba(3) atom to form corner-sharing ClCsBa3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsBa3Ga5(Se5Cl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.855
_cell_length_b   8.935
_cell_length_c   10.145
_cell_angle_alpha   115.907
_cell_angle_beta   115.771
_cell_angle_gamma   90.319
_symmetry_Int_Tables_number   1
_cell_volume   630.929
_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
  Cs  Cs0  1  0.258  0.646  0.774  1.0
  Ba  Ba1  1  0.519  0.121  0.770  1.0
  Ba  Ba2  1  0.878  0.751  0.230  1.0
  Ba  Ba3  1  0.356  0.477  0.231  1.0
  Ga  Ga4  1  0.857  0.265  0.334  1.0
  Ga  Ga5  1  0.474  0.070  0.329  1.0
  Ga  Ga6  1  0.928  0.147  0.672  1.0
  Ga  Ga7  1  0.740  0.528  0.670  1.0
  Ga  Ga8  1  0.004  0.001  0.001  1.0
  Se  Se9  1  0.950  0.281  0.145  1.0
  Se  Se10  1  0.191  0.872  0.155  1.0
  Se  Se11  1  0.139  0.063  0.859  1.0
  Se  Se12  1  0.721  0.806  0.855  1.0
  Se  Se13  1  0.574  0.069  0.143  1.0
  Se  Se14  1  0.919  0.427  0.858  1.0
  Se  Se15  1  0.811  0.548  0.471  1.0
  Se  Se16  1  0.651  0.932  0.483  1.0
  Se  Se17  1  0.061  0.160  0.510  1.0
  Se  Se18  1  0.450  0.344  0.516  1.0
  Cl  Cl19  1  0.518  0.487  0.015  1.0
  Cl  Cl20  1  0.249  0.756  0.480  1.0
[/CIF]
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