The compound described by Mn4Al(CuO4)3 crystallizes in the cubic Im-3 space group. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with two equivalent Al(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Al(1) is bonded to twelve equivalent O(1) atoms to form AlO12 cuboctahedra that share faces with eight equivalent Mn(1)O6 octahedra. O(1) is bonded in a 3-coordinate geometry to two equivalent Mn(1), one Cu(1), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn4Al(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.319
_cell_length_b   6.319
_cell_length_c   6.319
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   194.226
_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
  Mn  Mn0  1  0.000  0.000  0.500  1.0
  Mn  Mn1  1  0.000  0.500  0.000  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  Al  Al4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.000  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.000  0.500  1.0
  Cu  Cu7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.293  0.122  0.829  1.0
  O  O9  1  0.707  0.878  0.171  1.0
  O  O10  1  0.707  0.536  0.829  1.0
  O  O11  1  0.464  0.171  0.293  1.0
  O  O12  1  0.171  0.293  0.464  1.0
  O  O13  1  0.829  0.293  0.122  1.0
  O  O14  1  0.878  0.171  0.707  1.0
  O  O15  1  0.829  0.707  0.536  1.0
  O  O16  1  0.293  0.464  0.171  1.0
  O  O17  1  0.536  0.829  0.707  1.0
  O  O18  1  0.171  0.707  0.878  1.0
  O  O19  1  0.122  0.829  0.293  1.0
[/CIF]
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The compound described by Mn4Al(CuO4)3 crystallizes in the cubic Im-3 space group. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with two equivalent Al(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Al(1) is bonded to twelve equivalent O(1) atoms to form AlO12 cuboctahedra that share faces with eight equivalent Mn(1)O6 octahedra. O(1) is bonded in a 3-coordinate geometry to two equivalent Mn(1), one Cu(1), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn4Al(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.319
_cell_length_b   6.319
_cell_length_c   6.319
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   194.226
_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
  Mn  Mn0  1  0.000  0.000  0.500  1.0
  Mn  Mn1  1  0.000  0.500  0.000  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  Al  Al4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.000  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.000  0.500  1.0
  Cu  Cu7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.293  0.122  0.829  1.0
  O  O9  1  0.707  0.878  0.171  1.0
  O  O10  1  0.707  0.536  0.829  1.0
  O  O11  1  0.464  0.171  0.293  1.0
  O  O12  1  0.171  0.293  0.464  1.0
  O  O13  1  0.829  0.293  0.122  1.0
  O  O14  1  0.878  0.171  0.707  1.0
  O  O15  1  0.829  0.707  0.536  1.0
  O  O16  1  0.293  0.464  0.171  1.0
  O  O17  1  0.536  0.829  0.707  1.0
  O  O18  1  0.171  0.707  0.878  1.0
  O  O19  1  0.122  0.829  0.293  1.0
[/CIF]
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