#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/54/9005460.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_9005460
loop_
_publ_author_name
'Sarp, H.'
'Cerny, R.'
_publ_section_title
;Rollandite, Cu3(AsO4)2.4H2O, a new mineral: its description and crystal
 structure
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              1045
_journal_page_last               1050
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'As2 Cu3 H8 O12'
_chemical_name_mineral           Rollandite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_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                   5.6906
_cell_length_b                   17.061
_cell_length_c                   9.732
_cell_volume                     944.854
_database_code_amcsd             0006846
_exptl_crystal_density_diffrn    3.773
_cod_original_formula_sum        'Cu3 As2 O12 H8'
_cod_database_code               9005460
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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Cu1 0.42640 0.51379 0.35100 0.00990 Cu 0
Cu2 0.02300 0.25000 0.22140 0.00720 Cu 0
As 0.36490 0.10323 0.10043 0.00610 As 0
O1 0.01900 0.14630 0.52310 0.01300 O 0
O2 0.02400 0.03510 0.31880 0.00900 O 0
O3 0.11600 0.06110 0.03650 0.01000 O 0
Wat4 0.27500 0.59620 0.23860 0.01100 O 2
O5 0.28000 0.17450 0.21500 0.00800 O 0
Wat6 0.21400 0.25000 0.82300 0.02500 O 2
Wat7 0.36000 0.25000 0.48470 0.01100 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
;
2023-05-10T18:50:05+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 0006846