#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/48/9004840.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_9004840
loop_
_publ_author_name
'Tait, K. T.'
'Hawthorne, F. C.'
_publ_section_title
;
 Johillerite from Tolbachik, Kamchatka Peninsula, Russia: Crystal-structure
 refinement and chemical composition
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              717
_journal_page_last               722
_journal_paper_doi               10.2113/gscanmin.42.3.717
_journal_volume                  42
_journal_year                    2004
_chemical_compound_source        'Tolbachik, Kamchatka Peninsula, Russia'
_chemical_formula_sum
'Al0.06 As3 Ca0.01 Cu1.6 Fe0.25 K0.03 Mg2.09 Na0.77 O12 Pb0.01'
_chemical_name_mineral           Johillerite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.37
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7520
_cell_length_b                   12.739
_cell_length_c                   11.068
_cell_volume                     936.450
_database_code_amcsd             0005933
_exptl_crystal_density_diffrn    4.299
_cod_original_formula_sum
'Cu1.6 Na.77 Pb.01 Ca.01 K.03 Mg2.09 Fe.25 Al.06 As3 O12'
_cod_database_code               9004840
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2-x,y,-z
-x,1/2+y,1/2-z
1/2+x,-y,z
+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,1/2-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
Cu2+A1 0.25000 0.00236 0.50000 1.00000 0.01260 Cu 0
NaA2 0.25000 0.00710 0.00000 0.77000 0.03290 Na 0
Pb2+A2 0.25000 0.00710 0.00000 0.01000 0.03290 Pb 0
CaA2 0.25000 0.00710 0.00000 0.01000 0.03290 Ca 0
KA2 0.25000 0.00710 0.00000 0.03000 0.03290 K 0
MgM1 0.25000 0.73963 0.00000 0.79000 0.01700 Mg 0
Cu2+M1 0.25000 0.73963 0.00000 0.21000 0.01700 Cu 0
MgM2 0.08832 0.15530 0.21465 0.65000 0.01380 Mg 0
Cu2+M2 0.08832 0.15530 0.21465 0.19500 0.01380 Cu 0
Fe3+M2 0.08832 0.15530 0.21465 0.12500 0.01380 Fe 0
AlM2 0.08832 0.15530 0.21465 0.03000 0.01380 Al 0
As5+T1 0.25000 0.28556 0.00000 1.00000 0.01089 As 0
As5+T2 0.10551 0.88564 0.23053 1.00000 0.01094 As 0
O1 0.05370 0.00302 0.16790 1.00000 0.01710 O 0
O2 0.30300 -0.10913 0.61610 1.00000 0.01440 O 0
O3 0.15640 0.37986 -0.10620 1.00000 0.01290 O 0
O4 0.27830 0.82990 0.15880 1.00000 0.01450 O 0
O5 -0.10340 0.81130 0.21560 1.00000 0.01410 O 0
O6 0.43940 0.21446 -0.03740 1.00000 0.01310 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:15:23+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 0005933
