#------------------------------------------------------------------------------
#$Date: 2023-07-08 10:42:25 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/67/9016790.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_9016790
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: Siberia
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1167
_journal_page_last               1176
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum
'Al1.98 F0.02 Fe1.2 H3.96 Li1.71 Mg1.89 Mn0.01 Na0.03 O24 Si7.98'
_chemical_name_mineral           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                   18.277
_cell_length_b                   17.646
_cell_length_c                   5.2792
_cell_volume                     1702.626
_database_code_amcsd             0003814
_exptl_crystal_density_diffrn    3.088
_cod_data_source_file            inputs/fixed/downloads/03/03845.cif
_cod_data_source_block           03845
_cod_original_formula_sum
'Mg1.89 Fe1.2 Mn.01 Al1.98 Li1.71 Na.03 Si7.98 O24 F.02 H3.96'
_cod_database_code               9016790
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 0.15890 0.39430 0.65500 0.00700 Mg 0
Fe1 0.12520 0.15890 0.39430 0.34000 0.00700 Fe 0
Mn1 0.12520 0.15890 0.39430 0.00500 0.00700 Mn 0
Al2 0.12530 0.06880 -0.10410 0.98000 0.00700 Al 0
Fe2 0.12530 0.06880 -0.10410 0.02000 0.00700 Fe 0
Mg3 0.12530 0.25000 -0.10600 0.53000 0.00700 Mg 0
Fe3 0.12530 0.25000 -0.10600 0.47000 0.00700 Fe 0
Li4 0.12390 -0.00910 0.39860 0.85500 0.01800 Li 0
Mg4 0.12390 -0.00910 0.39860 0.02500 0.01800 Mg 0
Na4 0.12390 -0.00910 0.39860 0.01500 0.01800 Na 0
Fe4 0.12390 -0.00910 0.39860 0.00500 0.01800 Fe 0
Si1A 0.26960 0.16190 0.06740 0.99500 0.00600 Si 0
Al1A 0.26960 0.16190 0.06740 0.00500 0.00600 Al 0
Si1B -0.01910 0.16240 0.72310 0.99500 0.00600 Si 0
Al1B -0.01910 0.16240 0.72310 0.00500 0.00600 Al 0
Si2A 0.27350 0.07590 0.57360 1.00000 0.00600 Si 0
Si2B -0.02420 0.07700 0.21440 1.00000 0.00600 Si 0
O1A 0.18060 0.15610 0.04990 1.00000 0.00700 O 0
O1B 0.06980 0.15600 0.73850 1.00000 0.00700 O 0
O2A 0.18440 0.07530 0.59270 1.00000 0.00800 O 0
O2B 0.06520 0.07480 0.19730 1.00000 0.00800 O 0
O-H3A 0.18220 0.25000 0.55300 0.99000 0.00900 O 1
F3A 0.18220 0.25000 0.55300 0.01000 0.00900 F 0
O-H3B 0.06890 0.25000 0.23500 0.99000 0.00900 O 1
F3B 0.06890 0.25000 0.23500 0.01000 0.00900 F 0
O4A 0.31260 -0.00420 0.56180 1.00000 0.01000 O 0
O4B -0.06490 -0.00140 0.26800 1.00000 0.00900 O 0
O5A 0.30560 0.11470 -0.16460 1.00000 0.00900 O 0
O5B -0.05430 0.11350 0.94880 1.00000 0.00900 O 0
O6A 0.29670 0.13000 0.33710 1.00000 0.01000 O 0
O6B -0.04630 0.13300 0.44870 1.00000 0.01100 O 0
O7A 0.29310 0.25000 0.04200 1.00000 0.01000 O 0
O7B -0.04300 0.25000 0.75610 1.00000 0.01100 O 0
HA 0.23300 0.25000 0.54460 0.99000 ? H 0
HB 0.02210 0.25000 0.22060 0.99000 ? 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
;
2023-05-23T09:22:16+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 0003814
