The material described by BaMn28 is alpha-derived structured and crystallizes in the cubic I-43m space group. Ba(1) is bonded in a 16-coordinate geometry to four equivalent Mn(1) and twelve equivalent Mn(3) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 16-coordinate geometry to one Ba(1), six equivalent Mn(2), and nine equivalent Mn(3) atoms. In the second Mn site, Mn(3) is bonded to one Ba(1), three equivalent Mn(1), three equivalent Mn(3), and five equivalent Mn(2) atoms to form a mixture of distorted edge, face, and corner-sharing MnBaMn11 cuboctahedra. In the third Mn site, Mn(2) is bonded in a 13-coordinate geometry to two equivalent Mn(1), five equivalent Mn(3), and six equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_BaMn28
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.654
_cell_length_b   7.654
_cell_length_c   7.654
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   345.200
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.617  0.000  0.000  1.0
  Mn  Mn2  1  0.000  0.617  0.000  1.0
  Mn  Mn3  1  0.000  0.000  0.617  1.0
  Mn  Mn4  1  0.383  0.383  0.383  1.0
  Mn  Mn5  1  0.392  0.678  0.000  1.0
  Mn  Mn6  1  0.713  0.322  0.322  1.0
  Mn  Mn7  1  0.392  0.000  0.678  1.0
  Mn  Mn8  1  0.678  0.392  0.000  1.0
  Mn  Mn9  1  0.000  0.392  0.678  1.0
  Mn  Mn10  1  0.322  0.713  0.322  1.0
  Mn  Mn11  1  0.322  0.322  0.713  1.0
  Mn  Mn12  1  0.000  0.678  0.392  1.0
  Mn  Mn13  1  0.678  0.000  0.392  1.0
  Mn  Mn14  1  0.608  0.608  0.287  1.0
  Mn  Mn15  1  0.287  0.608  0.608  1.0
  Mn  Mn16  1  0.608  0.287  0.608  1.0
  Mn  Mn17  1  0.387  0.202  0.000  1.0
  Mn  Mn18  1  0.185  0.798  0.798  1.0
  Mn  Mn19  1  0.387  0.000  0.202  1.0
  Mn  Mn20  1  0.202  0.387  0.000  1.0
  Mn  Mn21  1  0.000  0.387  0.202  1.0
  Mn  Mn22  1  0.798  0.185  0.798  1.0
  Mn  Mn23  1  0.798  0.798  0.185  1.0
  Mn  Mn24  1  0.000  0.202  0.387  1.0
  Mn  Mn25  1  0.202  0.000  0.387  1.0
  Mn  Mn26  1  0.613  0.613  0.815  1.0
  Mn  Mn27  1  0.815  0.613  0.613  1.0
  Mn  Mn28  1  0.613  0.815  0.613  1.0
[/CIF]
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The material described by BaMn28 is alpha-derived structured and crystallizes in the cubic I-43m space group. Ba(1) is bonded in a 16-coordinate geometry to four equivalent Mn(1) and twelve equivalent Mn(3) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 16-coordinate geometry to one Ba(1), six equivalent Mn(2), and nine equivalent Mn(3) atoms. In the second Mn site, Mn(3) is bonded to one Ba(1), three equivalent Mn(1), three equivalent Mn(3), and five equivalent Mn(2) atoms to form a mixture of distorted edge, face, and corner-sharing MnBaMn11 cuboctahedra. In the third Mn site, Mn(2) is bonded in a 13-coordinate geometry to two equivalent Mn(1), five equivalent Mn(3), and six equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_BaMn28
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.654
_cell_length_b   7.654
_cell_length_c   7.654
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   345.200
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.617  0.000  0.000  1.0
  Mn  Mn2  1  0.000  0.617  0.000  1.0
  Mn  Mn3  1  0.000  0.000  0.617  1.0
  Mn  Mn4  1  0.383  0.383  0.383  1.0
  Mn  Mn5  1  0.392  0.678  0.000  1.0
  Mn  Mn6  1  0.713  0.322  0.322  1.0
  Mn  Mn7  1  0.392  0.000  0.678  1.0
  Mn  Mn8  1  0.678  0.392  0.000  1.0
  Mn  Mn9  1  0.000  0.392  0.678  1.0
  Mn  Mn10  1  0.322  0.713  0.322  1.0
  Mn  Mn11  1  0.322  0.322  0.713  1.0
  Mn  Mn12  1  0.000  0.678  0.392  1.0
  Mn  Mn13  1  0.678  0.000  0.392  1.0
  Mn  Mn14  1  0.608  0.608  0.287  1.0
  Mn  Mn15  1  0.287  0.608  0.608  1.0
  Mn  Mn16  1  0.608  0.287  0.608  1.0
  Mn  Mn17  1  0.387  0.202  0.000  1.0
  Mn  Mn18  1  0.185  0.798  0.798  1.0
  Mn  Mn19  1  0.387  0.000  0.202  1.0
  Mn  Mn20  1  0.202  0.387  0.000  1.0
  Mn  Mn21  1  0.000  0.387  0.202  1.0
  Mn  Mn22  1  0.798  0.185  0.798  1.0
  Mn  Mn23  1  0.798  0.798  0.185  1.0
  Mn  Mn24  1  0.000  0.202  0.387  1.0
  Mn  Mn25  1  0.202  0.000  0.387  1.0
  Mn  Mn26  1  0.613  0.613  0.815  1.0
  Mn  Mn27  1  0.815  0.613  0.613  1.0
  Mn  Mn28  1  0.613  0.815  0.613  1.0
[/CIF]
.