#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/07/9010771.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_9010771
loop_
_publ_author_name
'Perchiazzi, N.'
'Merlino, S.'
_publ_section_title
;
 The malachite-rosasite group: crystal structures of glaukosphaerite and
 pokrovskite
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              787
_journal_page_last               792
_journal_paper_doi               10.1127/0935-1221/2006/0018-0787
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'C H2 Mg1.76 O5'
_chemical_name_mineral           Pokrovskite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.445
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2396
_cell_length_b                   9.3506
_cell_length_c                   3.1578
_cell_volume                     359.119
_database_code_amcsd             0007185
_exptl_crystal_density_diffrn    2.530
_cod_original_formula_sum        'Mg1.76 C O5 H2'
_cod_database_code               9010771
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-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
MgMe1 0.21220 0.00450 0.98300 0.88000 0.01267 Mg 0
MgMe2 0.39890 0.77100 0.57400 0.88000 0.01267 Mg 0
C 0.15030 -0.26370 0.53650 1.00000 0.07472 C 0
O1 0.14990 -0.12790 0.44480 1.00000 0.03800 O 0
O2 0.24000 -0.33770 0.53070 1.00000 0.03800 O 0
O3 0.06120 -0.32490 0.63390 1.00000 0.03800 O 0
O-H4 0.36560 0.91620 0.06200 1.00000 0.03800 O 1
O-H5 0.42940 0.62660 0.10300 1.00000 0.03800 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
;
2023-05-10T18:52:43+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 0007185
