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 = 393 K, P = 0.0001 GPa
;
_database_code_amcsd 9770
_chemical_formula_sum 'Fe S'
_cell_length_a 5.999
_cell_length_b 5.999
_cell_length_c 11.71
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_cell_volume 364.96
_exptl_crystal_density_diffrn  4.8
_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   0.3739  0.0502  0.123  0.02166
S1   0.0  0.0  0.0  0.01216
S2   0.333333  0.666667  0.0186  0.0152
S3   0.6658  -0.003  0.25  0.01646
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   0.02338  0.0201  0.02501  0.01326  -0.00031  0.00092
S1   0.0134  0.0134  0.00973  0.0067  0.0  0.0
S2   0.01217  0.01217  0.02223  0.00608  0.0  0.0
S3   0.01367  0.01203  0.02154  0.00643  0.0  0.0