The material described by Ca3AsBr3 crystallizes in the cubic Pm-3m space group. Ca(1) is bonded to two equivalent As(1) and four equivalent Br(1) atoms to form a mixture of edge and corner-sharing CaAs2Br4 octahedra. The corner-sharing octahedra are not tilted. As(1) is bonded to six equivalent Ca(1) atoms to form corner-sharing AsCa6 octahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded in a square co-planar geometry to four equivalent Ca(1) atoms. is represented by the CIF card [CIF]
data_Ca3AsBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.932
_cell_length_b   5.932
_cell_length_c   5.932
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   208.789
_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
  Ca  Ca0  1  0.500  0.000  0.000  1.0
  Ca  Ca1  1  0.000  0.500  0.000  1.0
  Ca  Ca2  1  0.000  0.000  0.500  1.0
  As  As3  1  0.000  0.000  0.000  1.0
  Br  Br4  1  0.000  0.500  0.500  1.0
  Br  Br5  1  0.500  0.000  0.500  1.0
  Br  Br6  1  0.500  0.500  0.000  1.0
[/CIF]
.
The material described by Ca3AsBr3 crystallizes in the cubic Pm-3m space group. Ca(1) is bonded to two equivalent As(1) and four equivalent Br(1) atoms to form a mixture of edge and corner-sharing CaAs2Br4 octahedra. The corner-sharing octahedra are not tilted. As(1) is bonded to six equivalent Ca(1) atoms to form corner-sharing AsCa6 octahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded in a square co-planar geometry to four equivalent Ca(1) atoms. is represented by the CIF card [CIF]
data_Ca3AsBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.932
_cell_length_b   5.932
_cell_length_c   5.932
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   208.789
_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
  Ca  Ca0  1  0.500  0.000  0.000  1.0
  Ca  Ca1  1  0.000  0.500  0.000  1.0
  Ca  Ca2  1  0.000  0.000  0.500  1.0
  As  As3  1  0.000  0.000  0.000  1.0
  Br  Br4  1  0.000  0.500  0.500  1.0
  Br  Br5  1  0.500  0.000  0.500  1.0
  Br  Br6  1  0.500  0.500  0.000  1.0
[/CIF]
.