data_global
_chemical_name_mineral 'Troilite'
loop_
_publ_author_name
'Skala R'
'Cisarova I'
'Drabek M'
_journal_name_full 'American Mineralogist'
_journal_volume 91 
_journal_year 2006
_journal_page_first 917
_journal_page_last 921
_publ_section_title
;
 Inversion twinning in troilite
 Sample: Georgetown
;
_database_code_amcsd 0004159
_chemical_formula_sum 'Fe S'
_cell_length_a 5.9650
_cell_length_b 5.9650
_cell_length_c 11.7590
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 362.345
_exptl_crystal_density_diffrn      4.835
_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
Fe1   0.37880   0.05480   0.12311   0.01450
S1   0.00000   0.00000   0.00000   0.01250
S2   0.33333   0.66667   0.02000   0.01120
S3   0.66520  -0.00330   0.25000   0.01180
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
Fe1 0.01770 0.01530 0.01190 0.00930 -0.00040 -0.00090
S1 0.01010 0.01010 0.01750 0.00505 0.00000 0.00000
S2 0.00990 0.00990 0.01380 0.00495 0.00000 0.00000
S3 0.01200 0.01100 0.01270 0.00590 0.00000 0.00000