#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/67/9016795.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_9016795
loop_
_publ_author_name
'Camara, F.'
'Oberti, R.'
_publ_section_title
;
 The crystal-chemistry of holmquistites: Ferroholmquistite from
 Greenbushes (Western Australia) and
 hints for compositional constraints in B-Li amphiboles
 Sample: Greenbushes, W Australia
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1167
_journal_page_last               1176
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum
'Al1.89 F0.03 Fe1.71 H3.94 K0.01 Li1.88 Mg1.47 Mn0.01 Na0.04 O23.97 Si8'
_chemical_name_mineral           Ferro-holmquistite
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2872
_cell_length_b                   17.6797
_cell_length_c                   5.2784
_cell_volume                     1706.571
_database_code_amcsd             0003812
_exptl_crystal_density_diffrn    3.152
_cod_data_source_file            inputs/fixed/downloads/03/03850.cif
_cod_data_source_block           03850
_cod_original_formula_sum
'Mg1.47 Fe1.71 Mn.01 Al1.89 Li1.88 Na.04 K.01 Si8 O23.97 F.03 H3.94'
_cod_database_code               9016795
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+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
Mg1 0.12520 0.15860 0.39500 0.50000 0.00600 Mg 0
Fe1 0.12520 0.15860 0.39500 0.49000 0.00600 Fe 0
Mn1 0.12520 0.15860 0.39500 0.00500 0.00600 Mn 0
Al2 0.12540 0.06820 -0.10360 0.94500 0.00500 Al 0
Fe2 0.12540 0.06820 -0.10360 0.05500 0.00500 Fe 0
Fe3 0.12530 0.25000 -0.10520 0.61000 0.00500 Fe 0
Mg3 0.12530 0.25000 -0.10520 0.39000 0.00500 Mg 0
Li4 0.12330 -0.00880 0.39810 0.94000 0.01800 Li 0
Mg4 0.12330 -0.00880 0.39810 0.04000 0.01800 Mg 0
Na4 0.12330 -0.00880 0.39810 0.01500 0.01800 Na 0
Fe4 0.12330 -0.00880 0.39810 0.00500 0.01800 Fe 0
NaA 0.37500 0.25000 0.50000 0.01000 ? Na 0
KA 0.37500 0.25000 0.50000 0.01000 ? K 0
Si1A 0.26940 0.16200 0.06820 1.00000 0.00400 Si 0
Si1B -0.01880 0.16250 0.72390 1.00000 0.00400 Si 0
Si2A 0.27360 0.07610 0.57450 1.00000 0.00400 Si 0
Si2B -0.02420 0.07720 0.21530 1.00000 0.00400 Si 0
O1A 0.18050 0.15590 0.04930 1.00000 0.00600 O 0
O1B 0.07000 0.15540 0.74030 1.00000 0.00600 O 0
O2A 0.18450 0.07500 0.59380 1.00000 0.00600 O 0
O2B 0.06500 0.07440 0.19810 1.00000 0.00500 O 0
O-H3A 0.18230 0.25000 0.55390 0.98500 0.00700 O 1
F3A 0.18230 0.25000 0.55390 0.01500 0.00700 F 0
O-H3B 0.06850 0.25000 0.23610 0.98500 0.00700 O 1
F3B 0.06850 0.25000 0.23610 0.01500 0.00700 F 0
O4A 0.31290 -0.00400 0.56350 1.00000 0.00700 O 0
O4B -0.06500 -0.00090 0.26770 1.00000 0.00700 O 0
O5A 0.30550 0.11520 -0.16410 1.00000 0.00700 O 0
O5B -0.05440 0.11390 0.95110 1.00000 0.00700 O 0
O6A 0.29660 0.12970 0.33640 1.00000 0.00800 O 0
O6B -0.04640 0.13330 0.45070 1.00000 0.00800 O 0
O7A 0.29300 0.25000 0.04500 1.00000 0.00900 O 0
O7B -0.04220 0.25000 0.75560 1.00000 0.00800 O 0
HA 0.22990 0.25000 0.55420 0.98500 ? H 0
HB 0.01410 0.25000 0.22700 0.98500 ? H 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:22:19+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 0003812
