The material described by CsCaBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Cs(1) is bonded to twelve equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with eight equivalent Ca(1)Br6 octahedra. Ca(1) is bonded to six equivalent Br(1) atoms to form CaBr6 octahedra that share corners with six equivalent Ca(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent Ca(1) atoms. is represented by the CIF card [CIF]
data_CsCaBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.709
_cell_length_b   5.709
_cell_length_c   5.709
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   186.039
_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
  Cs  Cs0  1  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.500  0.500  0.500  1.0
  Br  Br2  1  0.500  0.000  0.500  1.0
  Br  Br3  1  0.000  0.500  0.500  1.0
  Br  Br4  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by CsCaBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Cs(1) is bonded to twelve equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with eight equivalent Ca(1)Br6 octahedra. Ca(1) is bonded to six equivalent Br(1) atoms to form CaBr6 octahedra that share corners with six equivalent Ca(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent Ca(1) atoms. is represented by the CIF card [CIF]
data_CsCaBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.709
_cell_length_b   5.709
_cell_length_c   5.709
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   186.039
_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
  Cs  Cs0  1  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.500  0.500  0.500  1.0
  Br  Br2  1  0.500  0.000  0.500  1.0
  Br  Br3  1  0.000  0.500  0.500  1.0
  Br  Br4  1  0.500  0.500  0.000  1.0
[/CIF]
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