The material structure described by KCaCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. K(1) is bonded to twelve equivalent Cl(1) atoms to form distorted KCl12 cuboctahedra that share corners with twelve equivalent K(1)Cl12 cuboctahedra, faces with six equivalent K(1)Cl12 cuboctahedra, and faces with eight equivalent Ca(1)Cl6 octahedra. Ca(1) is bonded to six equivalent Cl(1) atoms to form CaCl6 octahedra that share corners with six equivalent Ca(1)Cl6 octahedra and faces with eight equivalent K(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a linear geometry to four equivalent K(1) and two equivalent Ca(1) atoms. is represented by the CIF card [CIF]
data_KCaCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.394
_cell_length_b   5.394
_cell_length_c   5.394
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   156.898
_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
  K  K0  1  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.500  0.500  0.500  1.0
  Cl  Cl2  1  0.000  0.500  0.500  1.0
  Cl  Cl3  1  0.500  0.000  0.500  1.0
  Cl  Cl4  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by KCaCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. K(1) is bonded to twelve equivalent Cl(1) atoms to form distorted KCl12 cuboctahedra that share corners with twelve equivalent K(1)Cl12 cuboctahedra, faces with six equivalent K(1)Cl12 cuboctahedra, and faces with eight equivalent Ca(1)Cl6 octahedra. Ca(1) is bonded to six equivalent Cl(1) atoms to form CaCl6 octahedra that share corners with six equivalent Ca(1)Cl6 octahedra and faces with eight equivalent K(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a linear geometry to four equivalent K(1) and two equivalent Ca(1) atoms. is represented by the CIF card [CIF]
data_KCaCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.394
_cell_length_b   5.394
_cell_length_c   5.394
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   156.898
_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
  K  K0  1  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.500  0.500  0.500  1.0
  Cl  Cl2  1  0.000  0.500  0.500  1.0
  Cl  Cl3  1  0.500  0.000  0.500  1.0
  Cl  Cl4  1  0.500  0.500  0.000  1.0
[/CIF]
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