The structure described by Na2BrCl is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Na(1) is bonded to three equivalent Br(1) and three equivalent Cl(1) atoms to form a mixture of corner and edge-sharing NaBr3Cl3 octahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded to six equivalent Na(1) atoms to form BrNa6 octahedra that share corners with six equivalent Cl(1)Na6 octahedra, edges with six equivalent Br(1)Na6 octahedra, and edges with six equivalent Cl(1)Na6 octahedra. The corner-sharing octahedral tilt angles are 3°. Cl(1) is bonded to six equivalent Na(1) atoms to form ClNa6 octahedra that share corners with six equivalent Br(1)Na6 octahedra, edges with six equivalent Br(1)Na6 octahedra, and edges with six equivalent Cl(1)Na6 octahedra. The corner-sharing octahedral tilt angles are 3°. is represented by the CIF card [CIF]
data_Na2BrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.061
_cell_length_b   7.061
_cell_length_c   7.061
_cell_angle_alpha   33.518
_cell_angle_beta   33.518
_cell_angle_gamma   33.518
_symmetry_Int_Tables_number   1
_cell_volume   95.611
_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
  Na  Na0  1  0.254  0.254  0.254  1.0
  Na  Na1  1  0.746  0.746  0.746  1.0
  Br  Br2  1  0.500  0.500  0.500  1.0
  Cl  Cl3  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by Na2BrCl is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Na(1) is bonded to three equivalent Br(1) and three equivalent Cl(1) atoms to form a mixture of corner and edge-sharing NaBr3Cl3 octahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded to six equivalent Na(1) atoms to form BrNa6 octahedra that share corners with six equivalent Cl(1)Na6 octahedra, edges with six equivalent Br(1)Na6 octahedra, and edges with six equivalent Cl(1)Na6 octahedra. The corner-sharing octahedral tilt angles are 3°. Cl(1) is bonded to six equivalent Na(1) atoms to form ClNa6 octahedra that share corners with six equivalent Br(1)Na6 octahedra, edges with six equivalent Br(1)Na6 octahedra, and edges with six equivalent Cl(1)Na6 octahedra. The corner-sharing octahedral tilt angles are 3°. is represented by the CIF card [CIF]
data_Na2BrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.061
_cell_length_b   7.061
_cell_length_c   7.061
_cell_angle_alpha   33.518
_cell_angle_beta   33.518
_cell_angle_gamma   33.518
_symmetry_Int_Tables_number   1
_cell_volume   95.611
_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
  Na  Na0  1  0.254  0.254  0.254  1.0
  Na  Na1  1  0.746  0.746  0.746  1.0
  Br  Br2  1  0.500  0.500  0.500  1.0
  Cl  Cl3  1  0.000  0.000  0.000  1.0
[/CIF]
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