The structure described by BaMg(FeS2)2 crystallizes in the monoclinic C2 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), four equivalent S(1), and four equivalent S(2) atoms. Mg(1) is bonded in a 10-coordinate geometry to two equivalent Ba(1), four equivalent S(1), and four equivalent S(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted edge-sharing FeS4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted edge-sharing FeS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Mg(1), one Fe(1), and one Fe(2) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Mg(1), one Fe(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMg(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.507
_cell_length_b   6.014
_cell_length_c   6.018
_cell_angle_alpha   73.205
_cell_angle_beta   57.443
_cell_angle_gamma   57.420
_symmetry_Int_Tables_number   1
_cell_volume   167.248
_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  0.750  0.000  1.000  1.0
  Mg  Mg1  1  0.250  0.001  0.999  1.0
  Fe  Fe2  1  0.250  0.500  0.500  1.0
  Fe  Fe3  1  0.750  0.500  0.500  1.0
  S  S4  1  0.167  0.499  0.165  1.0
  S  S5  1  0.333  0.835  0.501  1.0
  S  S6  1  0.666  0.165  0.501  1.0
  S  S7  1  0.834  0.499  0.834  1.0
[/CIF]
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The structure described by BaMg(FeS2)2 crystallizes in the monoclinic C2 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), four equivalent S(1), and four equivalent S(2) atoms. Mg(1) is bonded in a 10-coordinate geometry to two equivalent Ba(1), four equivalent S(1), and four equivalent S(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted edge-sharing FeS4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted edge-sharing FeS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Mg(1), one Fe(1), and one Fe(2) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Mg(1), one Fe(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMg(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.507
_cell_length_b   6.014
_cell_length_c   6.018
_cell_angle_alpha   73.205
_cell_angle_beta   57.443
_cell_angle_gamma   57.420
_symmetry_Int_Tables_number   1
_cell_volume   167.248
_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  0.750  0.000  1.000  1.0
  Mg  Mg1  1  0.250  0.001  0.999  1.0
  Fe  Fe2  1  0.250  0.500  0.500  1.0
  Fe  Fe3  1  0.750  0.500  0.500  1.0
  S  S4  1  0.167  0.499  0.165  1.0
  S  S5  1  0.333  0.835  0.501  1.0
  S  S6  1  0.666  0.165  0.501  1.0
  S  S7  1  0.834  0.499  0.834  1.0
[/CIF]
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