The material described by CsMnCl3 is (Cubic) Perovskite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to three equivalent Cl(2) and nine equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with nine equivalent Cs(1)Cl12 cuboctahedra, corners with three equivalent Mn(1)Cl6 octahedra, faces with three equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Cs(2)Cl12 cuboctahedra, faces with three equivalent Mn(2)Cl6 octahedra, and faces with four equivalent Mn(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second Cs site, Cs(2) is bonded to six equivalent Cl(1) and six equivalent Cl(2) atoms to form CsCl12 cuboctahedra that share corners with six equivalent Cs(2)Cl12 cuboctahedra, corners with six equivalent Mn(2)Cl6 octahedra, faces with eight equivalent Cs(1)Cl12 cuboctahedra, and faces with six equivalent Mn(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent Cl(1) and three equivalent Cl(2) atoms to form MnCl6 octahedra that share corners with three equivalent Cs(1)Cl12 cuboctahedra, corners with three equivalent Mn(1)Cl6 octahedra, faces with three equivalent Cs(2)Cl12 cuboctahedra, faces with four equivalent Cs(1)Cl12 cuboctahedra, and  a faceface with one Mn(2)Cl6 octahedra. The corner-sharing octahedra are not tilted. In the second Mn site, Mn(2) is bonded to six equivalent Cl(1) atoms to form MnCl6 octahedra that share corners with six equivalent Cs(2)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and faces with two equivalent Mn(1)Cl6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Cs(2), three equivalent Cs(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted edge, face, and corner-sharing ClCs4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the second Cl site, Cl(2) is bonded in a distorted linear geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_CsMnCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.060
_cell_length_b   10.060
_cell_length_c   10.060
_cell_angle_alpha   42.591
_cell_angle_beta   42.591
_cell_angle_gamma   42.591
_symmetry_Int_Tables_number   1
_cell_volume   422.316
_cell_formula_units_Z   3
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  0.781  0.781  0.781  1.0
  Cs  Cs1  1  0.219  0.219  0.219  1.0
  Cs  Cs2  1  0.000  0.000  0.000  1.0
  Mn  Mn3  1  0.616  0.616  0.616  1.0
  Mn  Mn4  1  0.384  0.384  0.384  1.0
  Mn  Mn5  1  0.500  0.500  0.500  1.0
  Cl  Cl6  1  0.286  0.286  0.757  1.0
  Cl  Cl7  1  0.286  0.757  0.286  1.0
  Cl  Cl8  1  0.757  0.286  0.286  1.0
  Cl  Cl9  1  0.243  0.714  0.714  1.0
  Cl  Cl10  1  0.714  0.714  0.243  1.0
  Cl  Cl11  1  0.714  0.243  0.714  1.0
  Cl  Cl12  1  0.500  0.500  0.000  1.0
  Cl  Cl13  1  0.000  0.500  0.500  1.0
  Cl  Cl14  1  0.500  0.000  0.500  1.0
[/CIF]
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The material described by CsMnCl3 is (Cubic) Perovskite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to three equivalent Cl(2) and nine equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with nine equivalent Cs(1)Cl12 cuboctahedra, corners with three equivalent Mn(1)Cl6 octahedra, faces with three equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Cs(2)Cl12 cuboctahedra, faces with three equivalent Mn(2)Cl6 octahedra, and faces with four equivalent Mn(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second Cs site, Cs(2) is bonded to six equivalent Cl(1) and six equivalent Cl(2) atoms to form CsCl12 cuboctahedra that share corners with six equivalent Cs(2)Cl12 cuboctahedra, corners with six equivalent Mn(2)Cl6 octahedra, faces with eight equivalent Cs(1)Cl12 cuboctahedra, and faces with six equivalent Mn(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent Cl(1) and three equivalent Cl(2) atoms to form MnCl6 octahedra that share corners with three equivalent Cs(1)Cl12 cuboctahedra, corners with three equivalent Mn(1)Cl6 octahedra, faces with three equivalent Cs(2)Cl12 cuboctahedra, faces with four equivalent Cs(1)Cl12 cuboctahedra, and  a faceface with one Mn(2)Cl6 octahedra. The corner-sharing octahedra are not tilted. In the second Mn site, Mn(2) is bonded to six equivalent Cl(1) atoms to form MnCl6 octahedra that share corners with six equivalent Cs(2)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and faces with two equivalent Mn(1)Cl6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Cs(2), three equivalent Cs(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted edge, face, and corner-sharing ClCs4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the second Cl site, Cl(2) is bonded in a distorted linear geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_CsMnCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.060
_cell_length_b   10.060
_cell_length_c   10.060
_cell_angle_alpha   42.591
_cell_angle_beta   42.591
_cell_angle_gamma   42.591
_symmetry_Int_Tables_number   1
_cell_volume   422.316
_cell_formula_units_Z   3
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  0.781  0.781  0.781  1.0
  Cs  Cs1  1  0.219  0.219  0.219  1.0
  Cs  Cs2  1  0.000  0.000  0.000  1.0
  Mn  Mn3  1  0.616  0.616  0.616  1.0
  Mn  Mn4  1  0.384  0.384  0.384  1.0
  Mn  Mn5  1  0.500  0.500  0.500  1.0
  Cl  Cl6  1  0.286  0.286  0.757  1.0
  Cl  Cl7  1  0.286  0.757  0.286  1.0
  Cl  Cl8  1  0.757  0.286  0.286  1.0
  Cl  Cl9  1  0.243  0.714  0.714  1.0
  Cl  Cl10  1  0.714  0.714  0.243  1.0
  Cl  Cl11  1  0.714  0.243  0.714  1.0
  Cl  Cl12  1  0.500  0.500  0.000  1.0
  Cl  Cl13  1  0.000  0.500  0.500  1.0
  Cl  Cl14  1  0.500  0.000  0.500  1.0
[/CIF]
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