data_1009043
_chemical_name_systematic          'Iron sulfide - LT'
_chemical_name_mineral             'Troilite 2H'
_chemical_compound_source          'synthetic'
_chemical_formula_structural       'Fe S'
_chemical_formula_sum              'Fe S'
_publ_section_title                'La structure de sulfure de fer'
_publ_author_name                  'Bertaut, F'
_journal_name_full                 'Journal de Physique et du Radium'
_journal_coden_ASTM                JPRAAJ
_journal_volume                    15
_journal_year                      1954
_journal_page_first                775
_journal_page_last                 775
_cell_length_a                     5.968
_cell_length_b                     5.968
_cell_length_c                     11.74
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       362.1
_cell_formula_units_Z              12
_exptl_crystal_density_meas        4.8
_symmetry_space_group_name_H-M     'P -6 2 c'
_symmetry_Int_Tables_number        190
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'x,y,1/2-z'
  '-y,x-y,1/2-z'
  'y-x,-x,1/2-z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
  'y,x,-z'
  'x-y,-y,-z'
  '-x,y-x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe2+   2.000
  S2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Fe1   Fe2+  12 i 0.36 0.04 0.125 1.  0 d
  S1    S2-    2 a 0. 0. 0. 1.  0 d
  S2    S2-    4 f 0.3333 0.6667 0.016 1.  0 d
  S3    S2-    6 h 0.6667 0. 0.25 1.  0 d
_refine_ls_R_factor_all            0.195