The material structure described by CsMo3Br3Cl4 crystallizes in the trigonal P31c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to three equivalent Br(1) and three equivalent Br(2) atoms to form distorted CsBr6 octahedra that share corners with six equivalent Cs(2)Br6Cl6 cuboctahedra, corners with three equivalent Mo(1)BrCl4 square pyramids, and corners with three equivalent Mo(2)BrCl4 square pyramids. In the second Cs site, Cs(2) is bonded to three equivalent Br(1), three equivalent Br(2), three equivalent Cl(2), and three equivalent Cl(3) atoms to form distorted CsBr6Cl6 cuboctahedra that share corners with six equivalent Cs(1)Br6 octahedra, corners with three equivalent Mo(1)BrCl4 square pyramids, corners with three equivalent Mo(2)BrCl4 square pyramids, faces with three equivalent Mo(1)BrCl4 square pyramids, and faces with three equivalent Mo(2)BrCl4 square pyramids. The corner-sharing octahedral tilt angles range from 44-49°. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Br(2), one Cl(3), one Cl(4), and two equivalent Cl(2) atoms to form MoBrCl4 square pyramids that share  a cornercorner with one Cs(2)Br6Cl6 cuboctahedra,  a cornercorner with one Cs(1)Br6 octahedra, edges with two equivalent Mo(1)BrCl4 square pyramids, edges with two equivalent Mo(2)BrCl4 square pyramids, and  a faceface with one Cs(2)Br6Cl6 cuboctahedra. The corner-sharing octahedral tilt angles are 55°. In the second Mo site, Mo(2) is bonded to one Br(1), one Cl(1), one Cl(2), and two equivalent Cl(3) atoms to form MoBrCl4 square pyramids that share  a cornercorner with one Cs(2)Br6Cl6 cuboctahedra,  a cornercorner with one Cs(1)Br6 octahedra, edges with two equivalent Mo(1)BrCl4 square pyramids, edges with two equivalent Mo(2)BrCl4 square pyramids, and  a faceface with one Cs(2)Br6Cl6 cuboctahedra. The corner-sharing octahedral tilt angles are 64°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to one Cs(1), one Cs(2), and one Mo(2) atom. In the second Br site, Br(2) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), and one Mo(1) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(4) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms. In the second Cl site, Cl(1) is bonded in a 3-coordinate geometry to three equivalent Mo(2) atoms. In the third Cl site, Cl(2) is bonded in a 4-coordinate geometry to one Cs(2), one Mo(2), and two equivalent Mo(1) atoms. In the fourth Cl site, Cl(3) is bonded in a 3-coordinate geometry to one Cs(2), one Mo(1), and two equivalent Mo(2) atoms. is represented by the CIF card [CIF]
data_CsMo3Br3Cl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.313
_cell_length_b   10.313
_cell_length_c   15.810
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1456.180
_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
  Cs  Cs0  1  0.000  0.000  0.518  1.0
  Cs  Cs1  1  0.000  0.000  0.018  1.0
  Cs  Cs2  1  0.333  0.667  0.244  1.0
  Cs  Cs3  1  0.667  0.333  0.744  1.0
  Mo  Mo4  1  0.516  0.328  0.317  1.0
  Mo  Mo5  1  0.672  0.189  0.317  1.0
  Mo  Mo6  1  0.341  0.818  0.682  1.0
  Mo  Mo7  1  0.477  0.659  0.682  1.0
  Mo  Mo8  1  0.328  0.516  0.817  1.0
  Mo  Mo9  1  0.484  0.811  0.817  1.0
  Mo  Mo10  1  0.189  0.672  0.817  1.0
  Mo  Mo11  1  0.811  0.484  0.317  1.0
  Mo  Mo12  1  0.523  0.182  0.182  1.0
  Mo  Mo13  1  0.818  0.341  0.182  1.0
  Mo  Mo14  1  0.182  0.523  0.682  1.0
  Mo  Mo15  1  0.659  0.477  0.182  1.0
  Br  Br16  1  0.360  0.040  0.593  1.0
  Br  Br17  1  0.975  0.671  0.906  1.0
  Br  Br18  1  0.671  0.975  0.406  1.0
  Br  Br19  1  0.696  0.025  0.906  1.0
  Br  Br20  1  0.640  0.679  0.093  1.0
  Br  Br21  1  0.329  0.304  0.906  1.0
  Br  Br22  1  0.304  0.329  0.406  1.0
  Br  Br23  1  0.025  0.696  0.406  1.0
  Br  Br24  1  0.040  0.360  0.093  1.0
  Br  Br25  1  0.321  0.960  0.093  1.0
  Br  Br26  1  0.679  0.640  0.593  1.0
  Br  Br27  1  0.960  0.321  0.593  1.0
  Cl  Cl28  1  0.333  0.667  0.557  1.0
  Cl  Cl29  1  0.657  0.607  0.315  1.0
  Cl  Cl30  1  0.380  0.318  0.184  1.0
  Cl  Cl31  1  0.620  0.938  0.684  1.0
  Cl  Cl32  1  0.938  0.620  0.184  1.0
  Cl  Cl33  1  0.318  0.380  0.684  1.0
  Cl  Cl34  1  0.050  0.393  0.815  1.0
  Cl  Cl35  1  0.343  0.950  0.815  1.0
  Cl  Cl36  1  0.393  0.050  0.315  1.0
  Cl  Cl37  1  0.667  0.333  0.442  1.0
  Cl  Cl38  1  0.062  0.682  0.684  1.0
  Cl  Cl39  1  0.607  0.657  0.815  1.0
  Cl  Cl40  1  0.682  0.062  0.184  1.0
  Cl  Cl41  1  0.333  0.667  0.942  1.0
  Cl  Cl42  1  0.950  0.343  0.315  1.0
  Cl  Cl43  1  0.667  0.333  0.057  1.0
[/CIF]
.
The material structure described by CsMo3Br3Cl4 crystallizes in the trigonal P31c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to three equivalent Br(1) and three equivalent Br(2) atoms to form distorted CsBr6 octahedra that share corners with six equivalent Cs(2)Br6Cl6 cuboctahedra, corners with three equivalent Mo(1)BrCl4 square pyramids, and corners with three equivalent Mo(2)BrCl4 square pyramids. In the second Cs site, Cs(2) is bonded to three equivalent Br(1), three equivalent Br(2), three equivalent Cl(2), and three equivalent Cl(3) atoms to form distorted CsBr6Cl6 cuboctahedra that share corners with six equivalent Cs(1)Br6 octahedra, corners with three equivalent Mo(1)BrCl4 square pyramids, corners with three equivalent Mo(2)BrCl4 square pyramids, faces with three equivalent Mo(1)BrCl4 square pyramids, and faces with three equivalent Mo(2)BrCl4 square pyramids. The corner-sharing octahedral tilt angles range from 44-49°. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Br(2), one Cl(3), one Cl(4), and two equivalent Cl(2) atoms to form MoBrCl4 square pyramids that share  a cornercorner with one Cs(2)Br6Cl6 cuboctahedra,  a cornercorner with one Cs(1)Br6 octahedra, edges with two equivalent Mo(1)BrCl4 square pyramids, edges with two equivalent Mo(2)BrCl4 square pyramids, and  a faceface with one Cs(2)Br6Cl6 cuboctahedra. The corner-sharing octahedral tilt angles are 55°. In the second Mo site, Mo(2) is bonded to one Br(1), one Cl(1), one Cl(2), and two equivalent Cl(3) atoms to form MoBrCl4 square pyramids that share  a cornercorner with one Cs(2)Br6Cl6 cuboctahedra,  a cornercorner with one Cs(1)Br6 octahedra, edges with two equivalent Mo(1)BrCl4 square pyramids, edges with two equivalent Mo(2)BrCl4 square pyramids, and  a faceface with one Cs(2)Br6Cl6 cuboctahedra. The corner-sharing octahedral tilt angles are 64°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to one Cs(1), one Cs(2), and one Mo(2) atom. In the second Br site, Br(2) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), and one Mo(1) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(4) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms. In the second Cl site, Cl(1) is bonded in a 3-coordinate geometry to three equivalent Mo(2) atoms. In the third Cl site, Cl(2) is bonded in a 4-coordinate geometry to one Cs(2), one Mo(2), and two equivalent Mo(1) atoms. In the fourth Cl site, Cl(3) is bonded in a 3-coordinate geometry to one Cs(2), one Mo(1), and two equivalent Mo(2) atoms. is represented by the CIF card [CIF]
data_CsMo3Br3Cl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.313
_cell_length_b   10.313
_cell_length_c   15.810
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1456.180
_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
  Cs  Cs0  1  0.000  0.000  0.518  1.0
  Cs  Cs1  1  0.000  0.000  0.018  1.0
  Cs  Cs2  1  0.333  0.667  0.244  1.0
  Cs  Cs3  1  0.667  0.333  0.744  1.0
  Mo  Mo4  1  0.516  0.328  0.317  1.0
  Mo  Mo5  1  0.672  0.189  0.317  1.0
  Mo  Mo6  1  0.341  0.818  0.682  1.0
  Mo  Mo7  1  0.477  0.659  0.682  1.0
  Mo  Mo8  1  0.328  0.516  0.817  1.0
  Mo  Mo9  1  0.484  0.811  0.817  1.0
  Mo  Mo10  1  0.189  0.672  0.817  1.0
  Mo  Mo11  1  0.811  0.484  0.317  1.0
  Mo  Mo12  1  0.523  0.182  0.182  1.0
  Mo  Mo13  1  0.818  0.341  0.182  1.0
  Mo  Mo14  1  0.182  0.523  0.682  1.0
  Mo  Mo15  1  0.659  0.477  0.182  1.0
  Br  Br16  1  0.360  0.040  0.593  1.0
  Br  Br17  1  0.975  0.671  0.906  1.0
  Br  Br18  1  0.671  0.975  0.406  1.0
  Br  Br19  1  0.696  0.025  0.906  1.0
  Br  Br20  1  0.640  0.679  0.093  1.0
  Br  Br21  1  0.329  0.304  0.906  1.0
  Br  Br22  1  0.304  0.329  0.406  1.0
  Br  Br23  1  0.025  0.696  0.406  1.0
  Br  Br24  1  0.040  0.360  0.093  1.0
  Br  Br25  1  0.321  0.960  0.093  1.0
  Br  Br26  1  0.679  0.640  0.593  1.0
  Br  Br27  1  0.960  0.321  0.593  1.0
  Cl  Cl28  1  0.333  0.667  0.557  1.0
  Cl  Cl29  1  0.657  0.607  0.315  1.0
  Cl  Cl30  1  0.380  0.318  0.184  1.0
  Cl  Cl31  1  0.620  0.938  0.684  1.0
  Cl  Cl32  1  0.938  0.620  0.184  1.0
  Cl  Cl33  1  0.318  0.380  0.684  1.0
  Cl  Cl34  1  0.050  0.393  0.815  1.0
  Cl  Cl35  1  0.343  0.950  0.815  1.0
  Cl  Cl36  1  0.393  0.050  0.315  1.0
  Cl  Cl37  1  0.667  0.333  0.442  1.0
  Cl  Cl38  1  0.062  0.682  0.684  1.0
  Cl  Cl39  1  0.607  0.657  0.815  1.0
  Cl  Cl40  1  0.682  0.062  0.184  1.0
  Cl  Cl41  1  0.333  0.667  0.942  1.0
  Cl  Cl42  1  0.950  0.343  0.315  1.0
  Cl  Cl43  1  0.667  0.333  0.057  1.0
[/CIF]
.