The crystal structure described by BaBrCl crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to five equivalent Br(1) and four equivalent Cl(1) atoms. Br(1) is bonded to five equivalent Ba(1) atoms to form distorted BrBa5 trigonal bipyramids that share corners with eight equivalent Cl(1)Ba4 tetrahedra, corners with eight equivalent Br(1)Ba5 trigonal bipyramids, edges with six equivalent Cl(1)Ba4 tetrahedra, and edges with six equivalent Br(1)Ba5 trigonal bipyramids. Cl(1) is bonded to four equivalent Ba(1) atoms to form ClBa4 tetrahedra that share corners with eight equivalent Cl(1)Ba4 tetrahedra, corners with eight equivalent Br(1)Ba5 trigonal bipyramids, edges with two equivalent Cl(1)Ba4 tetrahedra, and edges with six equivalent Br(1)Ba5 trigonal bipyramids. is represented by the CIF file [CIF]
data_BaBrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.258
_cell_length_b   4.853
_cell_length_c   9.578
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   383.844
_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  0.264  0.250  0.121  1.0
  Ba  Ba1  1  0.736  0.750  0.879  1.0
  Ba  Ba2  1  0.764  0.250  0.379  1.0
  Ba  Ba3  1  0.236  0.750  0.621  1.0
  Br  Br4  1  0.029  0.250  0.829  1.0
  Br  Br5  1  0.971  0.750  0.171  1.0
  Br  Br6  1  0.529  0.250  0.671  1.0
  Br  Br7  1  0.471  0.750  0.329  1.0
  Cl  Cl8  1  0.143  0.250  0.432  1.0
  Cl  Cl9  1  0.857  0.750  0.568  1.0
  Cl  Cl10  1  0.643  0.250  0.068  1.0
  Cl  Cl11  1  0.357  0.750  0.932  1.0
[/CIF]
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The crystal structure described by BaBrCl crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to five equivalent Br(1) and four equivalent Cl(1) atoms. Br(1) is bonded to five equivalent Ba(1) atoms to form distorted BrBa5 trigonal bipyramids that share corners with eight equivalent Cl(1)Ba4 tetrahedra, corners with eight equivalent Br(1)Ba5 trigonal bipyramids, edges with six equivalent Cl(1)Ba4 tetrahedra, and edges with six equivalent Br(1)Ba5 trigonal bipyramids. Cl(1) is bonded to four equivalent Ba(1) atoms to form ClBa4 tetrahedra that share corners with eight equivalent Cl(1)Ba4 tetrahedra, corners with eight equivalent Br(1)Ba5 trigonal bipyramids, edges with two equivalent Cl(1)Ba4 tetrahedra, and edges with six equivalent Br(1)Ba5 trigonal bipyramids. is represented by the CIF file [CIF]
data_BaBrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.258
_cell_length_b   4.853
_cell_length_c   9.578
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   383.844
_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  0.264  0.250  0.121  1.0
  Ba  Ba1  1  0.736  0.750  0.879  1.0
  Ba  Ba2  1  0.764  0.250  0.379  1.0
  Ba  Ba3  1  0.236  0.750  0.621  1.0
  Br  Br4  1  0.029  0.250  0.829  1.0
  Br  Br5  1  0.971  0.750  0.171  1.0
  Br  Br6  1  0.529  0.250  0.671  1.0
  Br  Br7  1  0.471  0.750  0.329  1.0
  Cl  Cl8  1  0.143  0.250  0.432  1.0
  Cl  Cl9  1  0.857  0.750  0.568  1.0
  Cl  Cl10  1  0.643  0.250  0.068  1.0
  Cl  Cl11  1  0.357  0.750  0.932  1.0
[/CIF]
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