#------------------------------------------------------------------------------
#$Date: 2023-11-12 15:29:56 +0200 (Sun, 12 Nov 2023) $
#$Revision: 287558 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/11/9011172.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_9011172
loop_
_publ_author_name
'Toman, K.'
_publ_section_title
;
 The symmetry and crystal structure of olivenite
 Sample: alpha = .00
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2628
_journal_page_last               2631
_journal_paper_doi               10.1107/S0567740877009042
_journal_volume                  33
_journal_year                    1977
_chemical_formula_sum            'As Cu2 H O5'
_chemical_name_mineral           Olivenite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.615
_cell_length_b                   8.240
_cell_length_c                   5.953
_cell_volume                     422.589
_exptl_crystal_density_diffrn    4.448
_cod_original_sg_symbol_H-M      'P 21/n 1 1'
_cod_original_formula_sum        'As Cu2 O5 H'
_cod_database_code               9011172
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+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_type_symbol
_atom_site_attached_hydrogens
As 0.24960 0.26260 -0.01030 As 0
Cu1 -0.11800 0.36240 0.01720 Cu 0
Cu2 0.00060 0.00030 0.25100 Cu 0
O1 0.10500 0.39800 -0.06000 O 0
O2 0.42000 0.36800 0.00600 O 0
O-H3 -0.10200 0.13400 0.02500 O 1
O4 0.22300 0.15800 0.24000 O 0
O5 0.24600 0.13600 -0.21700 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
;
2023-05-10T18:53:01+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;