#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/65/9006566.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_9006566
loop_
_publ_author_name
'Sueno, S.'
'Matsuura, S.'
'Gibbs, G. V.'
'Boisen, M. B.'
_publ_section_title
;
 A crystal chemical study of protoanthophyllite:
 orthoamphiboles with the protoamphibole structure
 Sample: PMFA Yokene Mine
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              366
_journal_page_last               377
_journal_paper_doi               10.1007/s002690050126
_journal_volume                  25
_journal_year                    1998
_chemical_formula_sum            'Fe4.699 H2 Mg0.901 Mn1.4 O24 Si8'
_chemical_name_mineral           Protomangano-ferro-anthophyllite
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2n 2n'
_symmetry_space_group_name_H-M   'P n m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.425
_cell_length_b                   18.303
_cell_length_c                   5.345
_cell_volume                     922.043
_database_code_amcsd             0008148
_exptl_crystal_density_diffrn    3.501
_cod_original_formula_sum        'Fe4.699 Mg.901 Mn1.4 Si8 O24 H2'
_cod_database_code               9006566
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
x,-y,z
-x,y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
FeM1 0.00000 0.08795 0.50000 0.88000 0.00760 Fe 0
MgM1 0.00000 0.08795 0.50000 0.12000 0.00760 Mg 0
FeM2 0.00000 0.17954 0.00000 0.75200 0.00735 Fe 0
MgM2 0.00000 0.17954 0.00000 0.24800 0.00735 Mg 0
FeM3 0.00000 0.00000 0.00000 0.83500 0.00722 Fe 0
MgM3 0.00000 0.00000 0.00000 0.16500 0.00722 Mg 0
FeM4 0.00000 0.26096 0.50000 0.30000 0.01013 Fe 0
MnM4 0.00000 0.26096 0.50000 0.70000 0.01013 Mn 0
Si1 0.28410 0.08380 0.16460 1.00000 0.00469 Si 0
Si2 0.29520 0.16780 0.66170 1.00000 0.00570 Si 0
O1 0.11270 0.08790 0.16220 1.00000 0.00760 O 0
O2 0.12350 0.17430 0.66490 1.00000 0.00849 O 0
O-H3 0.11400 0.00000 0.65990 1.00000 0.00861 O 1
O4 0.12010 0.25660 0.18470 1.00000 0.00912 O 0
O5 0.34450 0.12340 0.41310 1.00000 0.01013 O 0
O6 0.34730 0.12440 0.91800 1.00000 0.01115 O 0
O7 0.33780 0.00000 0.16220 1.00000 0.01203 O 0
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
;
2023-05-10T18:50:34+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 0008148
