#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/40/9004061.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_9004061
loop_
_publ_author_name
'Qurashi, M. M.'
'Barnes, W. H.'
_publ_section_title
;
 The structures of the minerals of the descloizite and adelite groups:
 IV - descloizite and conichalcite (part 2) The structure of conichalcite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              561
_journal_page_last               577
_journal_volume                  7
_journal_year                    1963
_chemical_formula_sum            'As Ca Cu H O5'
_chemical_name_mineral           Conichalcite
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.40
_cell_length_b                   5.84
_cell_length_c                   9.21
_cell_volume                     398.019
_database_code_amcsd             0005080
_exptl_crystal_density_diffrn    4.331
_cod_original_formula_sum        'Ca Cu As O5 H'
_cod_database_code               9004061
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-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
Ca 0.11600 0.26900 0.42500 0.00253 Ca 0
Cu 0.00000 0.00000 0.75000 0.01203 Cu 0
As 0.36800 -0.23300 0.58000 0.00937 As 0
O1 0.18700 -0.25600 0.70000 0.01267 O 0
O2 0.53800 -0.17600 0.69400 0.01267 O 0
O3 0.37800 0.50900 0.48900 0.01267 O 0
O4 0.36800 -0.01600 0.47400 0.01267 O 0
O-H5 0.15100 0.25000 0.68000 0.01267 O 1
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
;
2023-05-10T18:48:36+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 0005080
