The material described by BaBrCl is Cotunnite-derived structured and crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 7-coordinate geometry to four equivalent Br(1) and three equivalent Cl(1) atoms. Br(1) is bonded to four equivalent Ba(1) atoms to form a mixture of corner and edge-sharing BrBa4 tetrahedra. Cl(1) is bonded in a trigonal non-coplanar geometry to three equivalent Ba(1) atoms. is represented by the CIF card [CIF]
data_BaBrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.062
_cell_length_b   8.148
_cell_length_c   10.286
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   424.302
_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  0.250  0.228  0.907  1.0
  Ba  Ba1  1  0.750  0.772  0.093  1.0
  Ba  Ba2  1  0.250  0.728  0.593  1.0
  Ba  Ba3  1  0.750  0.272  0.407  1.0
  Br  Br4  1  0.750  0.362  0.092  1.0
  Br  Br5  1  0.250  0.638  0.908  1.0
  Br  Br6  1  0.750  0.862  0.408  1.0
  Br  Br7  1  0.250  0.138  0.592  1.0
  Cl  Cl8  1  0.250  0.997  0.148  1.0
  Cl  Cl9  1  0.750  0.003  0.852  1.0
  Cl  Cl10  1  0.250  0.497  0.352  1.0
  Cl  Cl11  1  0.750  0.503  0.648  1.0
[/CIF]
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The material described by BaBrCl is Cotunnite-derived structured and crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 7-coordinate geometry to four equivalent Br(1) and three equivalent Cl(1) atoms. Br(1) is bonded to four equivalent Ba(1) atoms to form a mixture of corner and edge-sharing BrBa4 tetrahedra. Cl(1) is bonded in a trigonal non-coplanar geometry to three equivalent Ba(1) atoms. is represented by the CIF card [CIF]
data_BaBrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.062
_cell_length_b   8.148
_cell_length_c   10.286
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   424.302
_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  0.250  0.228  0.907  1.0
  Ba  Ba1  1  0.750  0.772  0.093  1.0
  Ba  Ba2  1  0.250  0.728  0.593  1.0
  Ba  Ba3  1  0.750  0.272  0.407  1.0
  Br  Br4  1  0.750  0.362  0.092  1.0
  Br  Br5  1  0.250  0.638  0.908  1.0
  Br  Br6  1  0.750  0.862  0.408  1.0
  Br  Br7  1  0.250  0.138  0.592  1.0
  Cl  Cl8  1  0.250  0.997  0.148  1.0
  Cl  Cl9  1  0.750  0.003  0.852  1.0
  Cl  Cl10  1  0.250  0.497  0.352  1.0
  Cl  Cl11  1  0.750  0.503  0.648  1.0
[/CIF]
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