The crystal structure described by BaHfS3 crystallizes in the orthorhombic Cmmm space group. Ba(1) is bonded in a distorted linear geometry to two equivalent S(1) and eight equivalent S(2) atoms. Hf(1) is bonded in a distorted linear geometry to two equivalent S(1) and four equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted square co-planar geometry to two equivalent Ba(1) and two equivalent Hf(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Hf(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaHfS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.786
_cell_length_b   5.786
_cell_length_c   4.092
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   118.637
_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
  Hf  Hf1  1  0.500  0.500  0.500  1.0
  S  S2  1  0.500  0.500  0.000  1.0
  S  S3  1  0.500  0.000  0.500  1.0
  S  S4  1  0.000  0.500  0.500  1.0
[/CIF]
.
The crystal structure described by BaHfS3 crystallizes in the orthorhombic Cmmm space group. Ba(1) is bonded in a distorted linear geometry to two equivalent S(1) and eight equivalent S(2) atoms. Hf(1) is bonded in a distorted linear geometry to two equivalent S(1) and four equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted square co-planar geometry to two equivalent Ba(1) and two equivalent Hf(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Hf(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaHfS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.786
_cell_length_b   5.786
_cell_length_c   4.092
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   118.637
_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
  Hf  Hf1  1  0.500  0.500  0.500  1.0
  S  S2  1  0.500  0.500  0.000  1.0
  S  S3  1  0.500  0.000  0.500  1.0
  S  S4  1  0.000  0.500  0.500  1.0
[/CIF]
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