data_global
_chemical_name_mineral 'Erdite'
loop_
_publ_author_name
'Konnert J A'
'Evans H T'
_journal_name_full 'American Mineralogist'
_journal_volume 65 
_journal_year 1980
_journal_page_first 516
_journal_page_last 521
_publ_section_title
;
 The crystal structure of erdite, NaFeS2*2H2O
;
_database_code_amcsd 0000785
_chemical_compound_source 'Coyote Peak, Humboldt County, California, USA'
_chemical_formula_sum 'Na Fe S2 (O2 H4)'
_cell_length_a 10.693
_cell_length_b 9.115
_cell_length_c 5.507
_cell_angle_alpha 90
_cell_angle_beta 92.17
_cell_angle_gamma 90
_cell_volume 536.364
_exptl_crystal_density_diffrn      2.217
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na   0.00000   0.38700   0.25000
Fe   0.00000  -0.00100   0.25000
S   0.11800   0.86400   0.00800
Wat   0.13000   0.58400   0.41400
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
Na 0.04200 0.03600 0.01700 0.00000 0.00700 0.00000
Fe 0.02100 0.01100 0.00700 0.00000 0.00200 0.00000
S 0.01900 0.02200 0.01000 0.00900 -0.00700 -0.00100
Wat 0.06500 0.02700 0.00400 -0.01200 0.00100 0.00500