The material described by KCaBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 8-coordinate geometry to two equivalent Br(2) and six equivalent Br(1) atoms. Ca(1) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form corner-sharing CaBr6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to three equivalent K(1) and two equivalent Ca(1) atoms. In the second Br site, Br(2) is bonded to two equivalent K(1) and two equivalent Ca(1) atoms to form distorted corner-sharing BrK2Ca2 trigonal pyramids. is represented by the CIF file [CIF]
data_KCaBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.590
_cell_length_b   8.059
_cell_length_c   10.975
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   671.370
_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
  K  K0  1  0.028  0.420  0.250  1.0
  K  K1  1  0.972  0.580  0.750  1.0
  K  K2  1  0.528  0.080  0.750  1.0
  K  K3  1  0.472  0.920  0.250  1.0
  Ca  Ca4  1  0.000  0.000  0.000  1.0
  Ca  Ca5  1  0.500  0.500  0.000  1.0
  Ca  Ca6  1  0.000  0.000  0.500  1.0
  Ca  Ca7  1  0.500  0.500  0.500  1.0
  Br  Br8  1  0.310  0.197  0.055  1.0
  Br  Br9  1  0.690  0.803  0.945  1.0
  Br  Br10  1  0.810  0.303  0.945  1.0
  Br  Br11  1  0.690  0.803  0.555  1.0
  Br  Br12  1  0.190  0.697  0.055  1.0
  Br  Br13  1  0.310  0.197  0.445  1.0
  Br  Br14  1  0.190  0.697  0.445  1.0
  Br  Br15  1  0.810  0.303  0.555  1.0
  Br  Br16  1  0.610  0.531  0.250  1.0
  Br  Br17  1  0.390  0.469  0.750  1.0
  Br  Br18  1  0.110  0.969  0.750  1.0
  Br  Br19  1  0.890  0.031  0.250  1.0
[/CIF]
.
The material described by KCaBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 8-coordinate geometry to two equivalent Br(2) and six equivalent Br(1) atoms. Ca(1) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form corner-sharing CaBr6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to three equivalent K(1) and two equivalent Ca(1) atoms. In the second Br site, Br(2) is bonded to two equivalent K(1) and two equivalent Ca(1) atoms to form distorted corner-sharing BrK2Ca2 trigonal pyramids. is represented by the CIF file [CIF]
data_KCaBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.590
_cell_length_b   8.059
_cell_length_c   10.975
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   671.370
_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
  K  K0  1  0.028  0.420  0.250  1.0
  K  K1  1  0.972  0.580  0.750  1.0
  K  K2  1  0.528  0.080  0.750  1.0
  K  K3  1  0.472  0.920  0.250  1.0
  Ca  Ca4  1  0.000  0.000  0.000  1.0
  Ca  Ca5  1  0.500  0.500  0.000  1.0
  Ca  Ca6  1  0.000  0.000  0.500  1.0
  Ca  Ca7  1  0.500  0.500  0.500  1.0
  Br  Br8  1  0.310  0.197  0.055  1.0
  Br  Br9  1  0.690  0.803  0.945  1.0
  Br  Br10  1  0.810  0.303  0.945  1.0
  Br  Br11  1  0.690  0.803  0.555  1.0
  Br  Br12  1  0.190  0.697  0.055  1.0
  Br  Br13  1  0.310  0.197  0.445  1.0
  Br  Br14  1  0.190  0.697  0.445  1.0
  Br  Br15  1  0.810  0.303  0.555  1.0
  Br  Br16  1  0.610  0.531  0.250  1.0
  Br  Br17  1  0.390  0.469  0.750  1.0
  Br  Br18  1  0.110  0.969  0.750  1.0
  Br  Br19  1  0.890  0.031  0.250  1.0
[/CIF]
.