The material structure described by Sc7CoBr12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one Co(1), two equivalent Br(2), and three equivalent Br(1) atoms to form ScCoBr5 octahedra that share corners with three equivalent Sc(1)CoBr5 octahedra,  an edgeedge with one Sc(2)Br6 octahedra, and edges with five equivalent Sc(1)CoBr5 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second Sc site, Sc(2) is bonded to six equivalent Br(2) atoms to form edge-sharing ScBr6 octahedra. Co(1) is bonded in an octahedral geometry to six equivalent Sc(1) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted T-shaped geometry to three equivalent Sc(1) atoms. In the second Br site, Br(2) is bonded in a distorted T-shaped geometry to one Sc(2) and two equivalent Sc(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc7CoBr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.653
_cell_length_b   8.653
_cell_length_c   8.653
_cell_angle_alpha   106.958
_cell_angle_beta   106.958
_cell_angle_gamma   106.958
_symmetry_Int_Tables_number   1
_cell_volume   540.215
_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
  Sc  Sc0  1  0.299  0.095  0.023  1.0
  Sc  Sc1  1  0.095  0.023  0.299  1.0
  Sc  Sc2  1  0.023  0.299  0.095  1.0
  Sc  Sc3  1  0.701  0.905  0.977  1.0
  Sc  Sc4  1  0.905  0.977  0.701  1.0
  Sc  Sc5  1  0.977  0.701  0.905  1.0
  Sc  Sc6  1  0.500  0.500  0.500  1.0
  Co  Co7  1  0.000  0.000  0.000  1.0
  Br  Br8  1  0.223  0.071  0.679  1.0
  Br  Br9  1  0.071  0.679  0.223  1.0
  Br  Br10  1  0.679  0.223  0.071  1.0
  Br  Br11  1  0.777  0.929  0.321  1.0
  Br  Br12  1  0.929  0.321  0.777  1.0
  Br  Br13  1  0.321  0.777  0.929  1.0
  Br  Br14  1  0.387  0.461  0.164  1.0
  Br  Br15  1  0.461  0.164  0.387  1.0
  Br  Br16  1  0.164  0.387  0.461  1.0
  Br  Br17  1  0.613  0.539  0.836  1.0
  Br  Br18  1  0.539  0.836  0.613  1.0
  Br  Br19  1  0.836  0.613  0.539  1.0
[/CIF]
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The material structure described by Sc7CoBr12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one Co(1), two equivalent Br(2), and three equivalent Br(1) atoms to form ScCoBr5 octahedra that share corners with three equivalent Sc(1)CoBr5 octahedra,  an edgeedge with one Sc(2)Br6 octahedra, and edges with five equivalent Sc(1)CoBr5 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second Sc site, Sc(2) is bonded to six equivalent Br(2) atoms to form edge-sharing ScBr6 octahedra. Co(1) is bonded in an octahedral geometry to six equivalent Sc(1) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted T-shaped geometry to three equivalent Sc(1) atoms. In the second Br site, Br(2) is bonded in a distorted T-shaped geometry to one Sc(2) and two equivalent Sc(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc7CoBr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.653
_cell_length_b   8.653
_cell_length_c   8.653
_cell_angle_alpha   106.958
_cell_angle_beta   106.958
_cell_angle_gamma   106.958
_symmetry_Int_Tables_number   1
_cell_volume   540.215
_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
  Sc  Sc0  1  0.299  0.095  0.023  1.0
  Sc  Sc1  1  0.095  0.023  0.299  1.0
  Sc  Sc2  1  0.023  0.299  0.095  1.0
  Sc  Sc3  1  0.701  0.905  0.977  1.0
  Sc  Sc4  1  0.905  0.977  0.701  1.0
  Sc  Sc5  1  0.977  0.701  0.905  1.0
  Sc  Sc6  1  0.500  0.500  0.500  1.0
  Co  Co7  1  0.000  0.000  0.000  1.0
  Br  Br8  1  0.223  0.071  0.679  1.0
  Br  Br9  1  0.071  0.679  0.223  1.0
  Br  Br10  1  0.679  0.223  0.071  1.0
  Br  Br11  1  0.777  0.929  0.321  1.0
  Br  Br12  1  0.929  0.321  0.777  1.0
  Br  Br13  1  0.321  0.777  0.929  1.0
  Br  Br14  1  0.387  0.461  0.164  1.0
  Br  Br15  1  0.461  0.164  0.387  1.0
  Br  Br16  1  0.164  0.387  0.461  1.0
  Br  Br17  1  0.613  0.539  0.836  1.0
  Br  Br18  1  0.539  0.836  0.613  1.0
  Br  Br19  1  0.836  0.613  0.539  1.0
[/CIF]
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