#------------------------------------------------------------------------------
#$Date: 2017-09-11 08:26:27 +0200 (lun 11 de sep de 2017) $
#$Revision: 200438 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/71/1527130.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1527130
loop_
_publ_author_name
'Baur, W.H.'
_publ_section_title
;
 Die Kristallstruktur von Fe S O4 (H2 O)4
;
_journal_name_full               Naturwissenschaften
_journal_page_first              467
_journal_page_last               467
_journal_volume                  47
_journal_year                    1960
_chemical_formula_sum            'Fe2 H16 O16 S2'
_chemical_name_systematic        'Fe2 (S O4)2 (H2 O)8'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.43
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.97
_cell_length_b                   13.64
_cell_length_c                   7.98
_cell_volume                     649.799
_citation_journal_id_ASTM        NATWAY
_cod_data_source_file            Baur_NATWAY_1960_1737.cif
_cod_data_source_block           H8Fe1O8S1
_cod_depositor_comments
;

2017-08-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_units_Z            4
_cod_original_cell_volume        649.7995
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_original_formula_sum        'H8 Fe1 O8 S1'
_cod_database_code               1527130
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x-1/2,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O6 O-2 0.207 0.318 0.086 1 0.0
O1 O-2 0.995 0.05 0.756 1 0.0
O2 O-2 0.763 0.075 0 1 0.0
O5 O-2 0.645 0.075 0.361 1 0.0
O4 O-2 0.851 0.214 0.82 1 0.0
O8 O-2 0.827 0.249 0.221 1 0.0
O3 O-2 0.599 0.089 0.717 1 0.0
S1 S+6 0.796 0.108 0.824 1 0.0
O7 O-2 0.125 0.124 0.438 1 0.0
Fe1 Fe+2 0.929 0.103 0.219 1 0.0
