The structure described by FeS2 crystallizes in the tetragonal I-42d space group. Fe(1) is bonded to four equivalent S(1) atoms to form corner-sharing FeS4 tetrahedra. S(1) is bonded in a bent 120 degrees geometry to two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.048
_cell_length_b   6.048
_cell_length_c   6.048
_cell_angle_alpha   128.322
_cell_angle_beta   128.322
_cell_angle_gamma   76.104
_symmetry_Int_Tables_number   1
_cell_volume   132.388
_cell_formula_units_Z   2
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
  Fe  Fe0  1  0.750  0.250  0.500  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.875  0.920  0.545  1.0
  S  S3  1  0.080  0.625  0.955  1.0
  S  S4  1  0.375  0.330  0.455  1.0
  S  S5  1  0.670  0.125  0.045  1.0
[/CIF]
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The structure described by FeS2 crystallizes in the tetragonal I-42d space group. Fe(1) is bonded to four equivalent S(1) atoms to form corner-sharing FeS4 tetrahedra. S(1) is bonded in a bent 120 degrees geometry to two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.048
_cell_length_b   6.048
_cell_length_c   6.048
_cell_angle_alpha   128.322
_cell_angle_beta   128.322
_cell_angle_gamma   76.104
_symmetry_Int_Tables_number   1
_cell_volume   132.388
_cell_formula_units_Z   2
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
  Fe  Fe0  1  0.750  0.250  0.500  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.875  0.920  0.545  1.0
  S  S3  1  0.080  0.625  0.955  1.0
  S  S4  1  0.375  0.330  0.455  1.0
  S  S5  1  0.670  0.125  0.045  1.0
[/CIF]
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