#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/11/9001144.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9001144
loop_
_publ_author_name
'Ross, C. R.'
'Bernstein, L. R.'
'Waychunas, G. A.'
_publ_section_title
;
 Crystal-structure refinement of stottite, FeGe(OH)6
;
_journal_name_full               'American Mineralogist'
_journal_page_first              657
_journal_page_last               661
_journal_volume                  73
_journal_year                    1988
_chemical_formula_sum            'Fe Ge H6 O6'
_chemical_name_mineral           Stottite
_space_group_IT_number           86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.594
_cell_length_b                   7.594
_cell_length_c                   7.488
_cell_volume                     431.824
_database_code_amcsd             0001167
_exptl_crystal_density_diffrn    3.545
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_original_formula_sum        'Fe Ge (O6 H6)'
_cod_database_code               9001144
loop_
_space_group_symop_operation_xyz
x,y,z
y,1/2-x,1/2-z
-y,1/2+x,1/2+z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
1/2-y,x,1/2-z
1/2+y,-x,1/2+z
-x,-y,-z
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
Fe 0.00847 0.00555 0.01079 0.00088 0.00029 0.00058
Ge 0.00497 0.00643 0.01023 0.00000 -0.00029 0.00000
OH1 0.01461 0.01870 0.01392 0.00175 0.00086 -0.00374
OH2 0.01432 0.00964 0.01449 -0.00175 -0.00346 -0.00029
OH3 0.01256 0.01841 0.01505 -0.00351 -0.00202 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
Fe 0.00000 0.00000 0.00000 Fe 0
Ge 0.50000 0.00000 0.00000 Ge 0
O-H1 0.26700 0.44300 0.58300 O 1
O-H2 0.57300 0.26800 0.56500 O 1
O-H3 0.43700 0.42100 0.26700 O 1
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:47:05+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001167
