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
;
_chemical_formula_sum 'Fe S'
_cell_length_a 5.999
_cell_length_b 5.999
_cell_length_c 11.71
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 364.960
_exptl_crystal_density_diffrn      4.800
_symmetry_space_group_name_H-M 'P -6 2 c'
loop_
_symmetry_equiv_pos_as_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   0.37390   0.05020   0.12300   0.02166
S1   0.00000   0.00000   0.00000   0.01216
S2   0.33333   0.66667   0.01860   0.01520
S3   0.66580  -0.00300   0.25000   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 0.02010 0.02501 0.01326 -0.00031 0.00092
S1 0.01340 0.01340 0.00973 0.00670 0.00000 0.00000
S2 0.01217 0.01217 0.02223 0.00608 0.00000 0.00000
S3 0.01367 0.01203 0.02154 0.00643 0.00000 0.00000
