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: Etter
;
_database_code_amcsd 4158
_chemical_formula_sum 'Fe S'
_cell_length_a 5.965
_cell_length_b 5.965
_cell_length_c 11.757
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_cell_volume 362.283
_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   0.3791  0.0549  0.12303  0.0152
S1   0.0  0.0  0.0  0.0136
S2   0.333333  0.666667  0.0198  0.0125
S3   0.6653  -0.0035  0.25  0.013
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   0.0183  0.0155  0.013  0.0093  -0.0003  -0.0009
S1   0.0115  0.0115  0.0178  0.00575  0.0  0.0
S2   0.0114  0.0114  0.0147  0.0057  0.0  0.0
S3   0.0129  0.011  0.0149  0.0059  0.0  0.0