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: Synthetic
;
_database_code_amcsd 4160
_chemical_formula_sum 'Fe S'
_cell_length_a 5.966
_cell_length_b 5.966
_cell_length_c 11.765
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_cell_volume 362.651
_exptl_crystal_density_diffrn  4.831
_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   0.3786  0.0546  0.12302  0.018
S1   0.0  0.0  0.0  0.0172
S2   0.333333  0.666667  0.0198  0.0149
S3   0.6656  -0.0029  0.25  0.015
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   0.0215  0.0182  0.0154  0.0108  -0.0006  -0.0013
S1   0.0161  0.0161  0.0194  0.00805  0.0  0.0
S2   0.0146  0.0146  0.0157  0.00785  0.0  0.0
S3   0.0141  0.0144  0.0172  0.0075  0.0  0.0