#------------------------------------------------------------------------------
#$Date: 2023-05-23 12:03:41 +0300 (Tue, 23 May 2023) $
#$Revision: 283962 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/72/9017294.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_9017294
loop_
_publ_author_name
'Whitaker, A.'
'Jeffery, J. W.'
_publ_section_title
;
 The crystal structure of struvite, MgNH4PO4*6H2O
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1429
_journal_page_last               1440
_journal_volume                  26
_journal_year                    1970
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H16 Mg N O10 P'
_chemical_name_mineral           Struvite
_space_group_IT_number           31
_space_group_name_Hall           'P 2ac -2'
_space_group_name_H-M_alt        'P m n 21'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.941
_cell_length_b                   6.137
_cell_length_c                   11.199
_cell_volume                     477.043
_database_code_amcsd             0020109
_exptl_crystal_density_diffrn    1.708
_cod_data_source_file            inputs/fixed/downloads/10/10807.cif
_cod_data_source_block           10807
_cod_original_formula_sum        'Mg P O10 N H16'
_cod_database_code               9017294
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,-y,1/2+z
-x,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
Mg 0.00000 0.37648 0.37185 ? Mg 0
P 0.00000 -0.00661 -0.00052 ? P 0
O1 0.00000 -0.02221 0.86279 ? O 0
O2 0.00000 0.76229 0.05350 ? O 0
O3 0.18165 0.11371 0.04172 ? O 0
OW1 0.00000 0.68219 0.28610 ? O 0
OW2 0.00000 0.08012 0.46451 ? O 0
OW3 0.21797 0.26377 0.26205 ? O 0
OW4 0.21055 0.48534 0.48494 ? O 0
NH4 0.00000 0.36849 0.73063 ? N 0
HN1 0.00000 0.30340 0.75070 0.05066 H 0
HN2 0.00000 0.30340 0.75070 0.05066 H 0
HN3 0.00000 0.30340 0.75070 0.05066 H 0
HN4 0.00000 0.30340 0.75070 0.05066 H 0
H2 0.00000 0.71310 0.22220 0.05066 H 0
H3 0.00000 0.78140 0.31500 0.05066 H 0
H4 0.09890 0.02330 0.49470 0.05066 H 0
H5 0.18830 0.18740 0.20590 0.05066 H 0
H6 0.22420 0.81500 0.79300 0.05066 H 0
H7 0.23480 0.58680 0.49940 0.05066 H 0
H8 0.18460 0.59950 0.00260 0.05066 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:20:21+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 0020109
