data_global
_chemical_name_mineral 'Troilite'
loop_
_publ_author_name
'King H E'
'Prewitt C T'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 38
_journal_year 1982
_journal_page_first 1877
_journal_page_last 1887
_publ_section_title
;
 High-pressure and high-temperature polymorphism of iron sulfides (FeS)
 Sample: T = 294 K, P = 0.0001 GPa
;
_database_code_amcsd 9769
_chemical_formula_sum 'Fe S'
_cell_length_a 5.963
_cell_length_b 5.963
_cell_length_c 11.754
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_cell_volume 361.948
_exptl_crystal_density_diffrn  4.84
_symmetry_space_group_name_H-M 'P -6 2 c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,1/2+z'
  '-x+y,-x,1/2-z'
  'y,x,-z'
  '-y,x-y,z'
  'x-y,-y,1/2+z'
  'x,y,1/2-z'
  '-x,-x+y,-z'
  '-x+y,-x,z'
  'y,x,1/2+z'
  '-y,x-y,1/2-z'
  'x-y,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe   0.3787  0.0553  0.123  0.01251
S1   0.0  0.0  0.0  0.00975
S2   0.333333  0.666667  0.0208  0.00988
S3   0.6648  -0.0041  0.25  0.01001
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe   0.01729  0.01501  0.00602  0.00865  -0.00031  -0.00062
S1   0.01081  0.01081  0.0077  0.0054  0.0  0.0
S2   0.01202  0.01202  0.0056  0.00601  0.0  0.0
S3   0.01135  0.01067  0.0077  0.00527  0.0  0.0