#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/12/9001299.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_9001299
loop_
_publ_author_name
'Groat, L. A.'
'Hawthorne, F. C.'
_publ_section_title
;
 The crystal structure of nissonite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1170
_journal_page_last               1175
_journal_volume                  75
_journal_year                    1990
_chemical_formula_sum            'Cu2 H12 Mg2 O15 P2'
_chemical_name_mineral           Nissonite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.62
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.523
_cell_length_b                   5.015
_cell_length_c                   10.506
_cell_volume                     1169.995
_database_code_amcsd             0001329
_exptl_crystal_density_diffrn    2.780
_cod_original_formula_sum        'Cu2 P2 Mg2 O15 H12'
_cod_database_code               9001299
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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
Cu 0.24534 0.15410 0.36677 ? Cu 0
P 0.34370 0.17680 0.22640 ? P 0
Mg 0.12260 0.15470 0.46730 ? Mg 0
O1 0.36310 0.10300 0.37020 ? O 0
O2 0.27700 0.29600 0.21610 ? O 0
O3 0.38460 0.38800 0.18330 ? O 0
O4 0.34050 -0.07200 0.14470 ? O 0
O-h 0.21360 0.05500 0.52110 0.00700 O 0
OW1 0.08660 -0.13800 0.57900 ? O 0
OW2 0.03590 0.28800 0.41320 ? O 0
OW3 0.50000 0.20100 0.25000 ? O 0
H 0.24500 0.00000 0.57800 0.01500 H 0
HW1a 0.10500 0.00000 0.59800 0.01500 H 0
HW1b 0.05700 0.01500 0.63900 0.01500 H 0
HW2a 0.02300 0.43400 0.35500 0.01500 H 0
HW2b 0.00000 0.23700 0.41500 0.01500 H 0
HW3 0.46000 0.26800 0.22700 0.01500 H 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
;
2023-05-10T18:47:15+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 0001329
