The structure described by Ba3FeS5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(2), two equivalent S(3), two equivalent S(4), and three equivalent S(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(3), one S(4), two equivalent S(2), and four equivalent S(1) atoms. Fe(1) is bonded in a tetrahedral geometry to one S(3), one S(4), and two equivalent S(1) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Ba(2), three equivalent Ba(1), and one Fe(1) atom. In the second S site, S(2) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form distorted corner-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles range from 31-46°. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Ba(2), four equivalent Ba(1), and one Fe(1) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Ba(2), four equivalent Ba(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Ba3FeS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.546
_cell_length_b   9.610
_cell_length_c   12.064
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   990.841
_cell_formula_units_Z   4
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  0.912  0.981  0.822  1.0
  Ba  Ba1  1  0.088  0.481  0.178  1.0
  Ba  Ba2  1  0.588  0.519  0.322  1.0
  Ba  Ba3  1  0.595  0.250  0.017  1.0
  Ba  Ba4  1  0.405  0.750  0.983  1.0
  Ba  Ba5  1  0.412  0.019  0.678  1.0
  Ba  Ba6  1  0.088  0.019  0.178  1.0
  Ba  Ba7  1  0.905  0.250  0.517  1.0
  Ba  Ba8  1  0.912  0.519  0.822  1.0
  Ba  Ba9  1  0.412  0.481  0.678  1.0
  Ba  Ba10  1  0.588  0.981  0.322  1.0
  Ba  Ba11  1  0.095  0.750  0.483  1.0
  Fe  Fe12  1  0.312  0.250  0.400  1.0
  Fe  Fe13  1  0.188  0.250  0.900  1.0
  Fe  Fe14  1  0.688  0.750  0.600  1.0
  Fe  Fe15  1  0.812  0.750  0.100  1.0
  S  S16  1  0.194  0.445  0.439  1.0
  S  S17  1  0.671  0.250  0.763  1.0
  S  S18  1  0.329  0.750  0.237  1.0
  S  S19  1  0.474  0.750  0.503  1.0
  S  S20  1  0.634  0.750  0.778  1.0
  S  S21  1  0.194  0.055  0.439  1.0
  S  S22  1  0.806  0.945  0.561  1.0
  S  S23  1  0.694  0.945  0.061  1.0
  S  S24  1  0.306  0.055  0.939  1.0
  S  S25  1  0.026  0.750  0.003  1.0
  S  S26  1  0.366  0.250  0.222  1.0
  S  S27  1  0.974  0.250  0.997  1.0
  S  S28  1  0.171  0.750  0.737  1.0
  S  S29  1  0.306  0.445  0.939  1.0
  S  S30  1  0.806  0.555  0.561  1.0
  S  S31  1  0.526  0.250  0.497  1.0
  S  S32  1  0.829  0.250  0.263  1.0
  S  S33  1  0.694  0.555  0.061  1.0
  S  S34  1  0.134  0.250  0.722  1.0
  S  S35  1  0.866  0.750  0.278  1.0
[/CIF]
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The structure described by Ba3FeS5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(2), two equivalent S(3), two equivalent S(4), and three equivalent S(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(3), one S(4), two equivalent S(2), and four equivalent S(1) atoms. Fe(1) is bonded in a tetrahedral geometry to one S(3), one S(4), and two equivalent S(1) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Ba(2), three equivalent Ba(1), and one Fe(1) atom. In the second S site, S(2) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form distorted corner-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles range from 31-46°. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Ba(2), four equivalent Ba(1), and one Fe(1) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Ba(2), four equivalent Ba(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Ba3FeS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.546
_cell_length_b   9.610
_cell_length_c   12.064
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   990.841
_cell_formula_units_Z   4
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  0.912  0.981  0.822  1.0
  Ba  Ba1  1  0.088  0.481  0.178  1.0
  Ba  Ba2  1  0.588  0.519  0.322  1.0
  Ba  Ba3  1  0.595  0.250  0.017  1.0
  Ba  Ba4  1  0.405  0.750  0.983  1.0
  Ba  Ba5  1  0.412  0.019  0.678  1.0
  Ba  Ba6  1  0.088  0.019  0.178  1.0
  Ba  Ba7  1  0.905  0.250  0.517  1.0
  Ba  Ba8  1  0.912  0.519  0.822  1.0
  Ba  Ba9  1  0.412  0.481  0.678  1.0
  Ba  Ba10  1  0.588  0.981  0.322  1.0
  Ba  Ba11  1  0.095  0.750  0.483  1.0
  Fe  Fe12  1  0.312  0.250  0.400  1.0
  Fe  Fe13  1  0.188  0.250  0.900  1.0
  Fe  Fe14  1  0.688  0.750  0.600  1.0
  Fe  Fe15  1  0.812  0.750  0.100  1.0
  S  S16  1  0.194  0.445  0.439  1.0
  S  S17  1  0.671  0.250  0.763  1.0
  S  S18  1  0.329  0.750  0.237  1.0
  S  S19  1  0.474  0.750  0.503  1.0
  S  S20  1  0.634  0.750  0.778  1.0
  S  S21  1  0.194  0.055  0.439  1.0
  S  S22  1  0.806  0.945  0.561  1.0
  S  S23  1  0.694  0.945  0.061  1.0
  S  S24  1  0.306  0.055  0.939  1.0
  S  S25  1  0.026  0.750  0.003  1.0
  S  S26  1  0.366  0.250  0.222  1.0
  S  S27  1  0.974  0.250  0.997  1.0
  S  S28  1  0.171  0.750  0.737  1.0
  S  S29  1  0.306  0.445  0.939  1.0
  S  S30  1  0.806  0.555  0.561  1.0
  S  S31  1  0.526  0.250  0.497  1.0
  S  S32  1  0.829  0.250  0.263  1.0
  S  S33  1  0.694  0.555  0.061  1.0
  S  S34  1  0.134  0.250  0.722  1.0
  S  S35  1  0.866  0.750  0.278  1.0
[/CIF]
.