#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/23/9012396.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_9012396
loop_
_publ_author_name
'Moore, P. B.'
'Davis, A. M.'
'Van Derveer, D. G.'
'Sen Gutpa, P. K.'
_publ_section_title
;
 Joesmithite, a plumbous amphibole revisited and comments on bond valences
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              97
_journal_page_last               113
_journal_paper_doi               10.1007/BF01163090
_journal_volume                  48
_journal_year                    1993
_chemical_compound_source        'Langban, Sweden'
_chemical_formula_sum
'Be1.694 Ca1.9 Fe2.449 H2 K0.072 Mg2.551 Na0.1 O24 Pb0.928 Si6.306'
_chemical_name_mineral           Joesmithite
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2ya'
_symmetry_space_group_name_H-M   'P 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.95
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.915
_cell_length_b                   17.951
_cell_length_c                   5.243
_cell_volume                     897.246
_database_code_amcsd             0014625
_exptl_crystal_density_diffrn    3.889
_cod_original_formula_sum
'(Pb.928 K.072) Mg2.551 Fe2.449 (Ca1.9 Na.1) Si6.306 Be1.694 O24 H2'
_cod_database_code               9012396
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,y,-z
1/2+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
PbA 0.25000 0.28331 0.00000 0.92800 0.01938 Pb 0
KA 0.25000 0.28331 0.00000 0.07200 0.01938 K 0
MgM1 0.75000 0.34250 0.50000 0.29100 0.00355 Mg 0
FeM1 0.75000 0.34250 0.50000 0.70900 0.00355 Fe 0
MgM1* 0.75000 0.16190 0.50000 0.87900 0.00494 Mg 0
FeM1* 0.75000 0.16190 0.50000 0.12100 0.00494 Fe 0
FeM2 0.75000 0.42766 0.00000 1.00000 0.00507 Fe 0
MgM2* 0.75000 0.07250 0.00000 0.86400 0.00405 Mg 0
FeM2* 0.75000 0.07250 0.00000 0.13600 0.00405 Fe 0
MgM3 0.75000 0.25590 0.00000 0.51700 0.00481 Mg 0
FeM3 0.75000 0.25590 0.00000 0.48300 0.00481 Fe 0
CaY1 0.25000 0.45780 0.50000 0.98000 0.00684 Ca 0
NaY1 0.25000 0.45780 0.50000 0.02000 0.00684 Na 0
CaY2 0.25000 0.03030 0.50000 0.92000 0.00697 Ca 0
NaY2 0.25000 0.03030 0.50000 0.08000 0.00697 Na 0
SiT1 0.46200 0.08020 0.18910 1.00000 0.00393 Si 0
SiT2 0.47160 0.17000 0.69580 1.00000 0.00418 Si 0
SiT3 0.45930 0.42120 0.17680 1.00000 0.00443 Si 0
SiT4 0.47420 0.33620 0.68500 0.15300 0.02153 Si 0
BeT4 0.47420 0.33620 0.68500 0.84700 0.02153 Be 0
O1 0.63090 0.42620 0.26580 1.00000 0.00633 O 0
O2 0.64440 0.34290 -0.22730 1.00000 0.00760 O 0
O-H3 0.64110 0.25350 0.28900 1.00000 0.00760 O 1
O4 0.64000 0.16460 -0.21890 1.00000 0.00760 O 0
O5 0.63010 0.07830 0.27200 1.00000 0.00760 O 0
O6 0.38210 0.49780 0.20900 1.00000 0.00760 O 0
O7 0.39980 0.38790 -0.12560 1.00000 0.00380 O 0
O8 0.40860 0.36220 0.37220 1.00000 0.00760 O 0
O9 0.41850 0.25260 0.71700 1.00000 0.01013 O 0
O10 0.40440 0.11490 -0.11700 1.00000 0.00760 O 0
O11 0.40830 0.13750 0.39320 1.00000 0.00760 O 0
O12 0.38370 0.00430 0.20780 1.00000 0.00887 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
;
2023-05-10T18:54:00+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:47+03:00
;Changed the following '_atom_site_aniso_label' values:
'MgM1'' -> 'MgM1*'
'FeM1'' -> 'FeM1*'
'MgM2'' -> 'MgM2*'
'FeM2'' -> 'FeM2*'
'OH3' -> 'O-H3'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014625
