data_global
_chemical_name_mineral 'Troilite 2H'
loop_
_publ_author_name
'Bertaut F'
_journal_name_full 'Journal de Physique et du Radium'
_journal_volume 15
_journal_year 1954
_journal_page_first 775
_journal_page_last 775
_publ_section_title
;
 La structure de sulfure de fer
 _cod_database_code 1009043
;
_database_code_amcsd 16904
_chemical_formula_sum 'Fe S'
_cell_length_a 5.968
_cell_length_b 5.968
_cell_length_c 11.74
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_cell_volume 362.123
_exptl_crystal_density_diffrn  4.838
_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
Fe1   0.36  0.04  0.125
S1   0.0  0.0  0.0
S2   0.333333  0.666667  0.016
S3   0.666667  0.0  0.25