#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/00/78/9007883.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_9007883
loop_
_publ_author_name
'Burns, P. C.'
'Eby, R. K.'
'Hawthorne, F. C.'
_publ_section_title
;
 Refinement of the structure of liroconite,
 a heteropolyhedral framework oxysalt mineral
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              916
_journal_page_last               919
_journal_paper_doi               10.1107/S0108270190010939
_journal_volume                  47
_journal_year                    1991
_chemical_compound_source        'Roughton Gill, England'
_chemical_formula_sum            'Al As Cu2 H12 O12'
_chemical_name_mineral           Liroconite
_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                 91.32
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.664
_cell_length_b                   7.563
_cell_length_c                   9.914
_cell_volume                     949.289
_database_code_amcsd             0010249
_exptl_crystal_density_diffrn    3.030
_cod_original_formula_sum        'Cu2 Al As O12 H12'
_cod_database_code               9007883
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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Cu 0.13090 0.22187 0.27026 0.01370 Cu 0
Al 0.00000 0.00000 0.00000 0.01110 Al 0
As 0.25000 0.04570 0.00000 0.00950 As 0
O1 0.85580 0.08010 0.00630 0.01970 O 0
O2 0.24570 0.17340 0.13800 0.01970 O 0
O-H1 0.02440 0.09590 0.17360 0.02270 O 1
O-H2 0.04100 0.22380 0.92290 0.01900 O 1
Wat1 0.68430 0.11950 0.34050 0.04730 O 2
Wat2 0.11040 0.49220 0.12060 0.03340 O 2
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
;
2023-05-10T18:51:04+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 0010249
