#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/39/9013968.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_9013968
loop_
_publ_author_name
'Raade, G.'
'Romming, C.'
'Medenbach, O.'
_publ_section_title
;Carbonate-substituted phosphoellenbergerite from Modum, Norway: description
 and crystal structure
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              89
_journal_page_last               101
_journal_paper_doi               10.1007/BF01173764
_journal_volume                  62
_journal_year                    1998
_chemical_formula_sum            'C0.38 H6.92 As0.3 Mg6.68 O18.62 P3.32'
_chemical_name_mineral           Phosphoellenbergerite
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   12.467
_cell_length_b                   12.467
_cell_length_c                   5.0437
_cell_volume                     678.897
_database_code_amcsd             0014640
_exptl_crystal_density_diffrn    2.921
_cod_original_formula_sum        'Mg6.68 P3.32 As.3 C.38 O18.62 H6.92'
_cod_database_code               9013968
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x-y,x,1/2+z
-y,-x,z
-y,x-y,z
x-y,-y,1/2+z
-x,-y,1/2+z
x,x-y,z
-x+y,-x,z
y,x,1/2+z
y,-x+y,1/2+z
-x+y,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
Mg1 0.42433 0.07821 0.21000 1.00000 0.01000 Mg 0
Mg21 0.00000 0.00000 0.45330 0.62000 0.01500 Mg 0
Mg22 0.00000 0.00000 0.34030 0.06000 0.01500 Mg 0
P1 0.30330 0.15160 0.69110 0.80000 0.01000 P 0
As1 0.30330 0.15160 0.69110 0.10000 0.01000 As 0
P11 0.32600 0.16300 0.69700 0.10000 0.01100 P 0
P2 0.66667 0.33333 0.99340 0.62000 0.00800 P 0
C2 0.66667 0.33333 0.11800 0.38000 0.01100 C 0
O1 0.37870 0.18940 0.42150 1.00000 0.01600 O 0
O2 0.16350 0.08180 0.64930 0.90000 0.02700 O 0
O-H2 0.16350 0.08180 0.64930 0.10000 0.02700 O 1
O3 0.34740 0.07380 0.85210 1.00000 0.01400 O 0
O4 0.79420 0.39710 0.09650 1.00000 0.02000 O 0
O-H5 0.66667 0.33333 0.68300 0.62000 0.02900 O 1
O6 0.95380 0.47690 0.51540 1.00000 0.01000 O 0
H6 0.90300 0.45100 0.60300 1.00000 0.02000 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
;
2023-05-10T18:54:46+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:54+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH2' -> 'O-H2'
'OH5' -> 'O-H5'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014640
