#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/71/9017160.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_9017160
loop_
_publ_author_name
'Cooper, M. A.'
'Hawthorne, F. C.'
'Abdu, Y. A.'
'Ball, N. A.'
'Ramik, R. A.'
'Tait, K. T.'
_publ_section_title
;
 Wopmayite, ideally Ca6Na3[]Mn(PO4)3(PO3OH)4, a new phosphate mineral from
 the Tanco Mine, Bernic Lake, Manitoba: description and crystal structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              93
_journal_page_last               106
_journal_volume                  51
_journal_year                    2013
_chemical_compound_source        'the Tanco Mine, Bernic Lake, Manitoba, Canada'
_chemical_formula_sum
'Al0.08 Ca7.53 Fe0.25 H1.45 Mg0.11 Mn0.56 Na1.67 O28 P7'
_chemical_name_mineral           Wopmayite
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.3926
_cell_length_b                   10.3926
_cell_length_c                   37.1694
_cell_volume                     3476.679
_database_code_amcsd             0019803
_exptl_crystal_density_diffrn    3.026
_cod_data_source_file            inputs/fixed/downloads/07/07372.cif
_cod_data_source_block           07372
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum
'Mn.56 Fe.25 Mg.11 Al.08 Ca7.53 Na1.67 P7 O28 H1.45'
_cod_database_code               9017160
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,1/2+z
2/3+x,1/3+x-y,5/6+z
1/3+x,2/3+x-y,1/6+z
-y,-x,1/2+z
2/3-y,1/3-x,5/6+z
1/3-y,2/3-x,1/6+z
-x+y,y,1/2+z
2/3-x+y,1/3+y,5/6+z
1/3-x+y,2/3+y,1/6+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+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
Mn2+M 0.00000 0.00000 0.00000 0.56000 0.00901 Mn 0
Fe3+M 0.00000 0.00000 0.00000 0.11000 0.00901 Fe 0
Fe2+M 0.00000 0.00000 0.00000 0.14000 0.00901 Fe 0
MgM 0.00000 0.00000 0.00000 0.11000 0.00901 Mg 0
AlM 0.00000 0.00000 0.00000 0.08000 0.00901 Al 0
Ca1 0.28367 0.14635 0.56677 0.97000 0.01148 Ca 0
Na1 0.28367 0.14635 0.56677 0.03000 0.01148 Na 0
Ca2 0.39191 0.18197 0.76755 0.95000 0.01160 Ca 0
Na2 0.39191 0.18197 0.76755 0.05000 0.01160 Na 0
Ca3 0.28110 0.14942 0.67411 0.59000 0.02920 Ca 0
Na3 0.28110 0.14942 0.67411 0.41000 0.02920 Na 0
P1 0.31498 0.14281 0.86592 1.00000 0.00993 P 0
P2 0.35226 0.15731 0.96824 1.00000 0.01012 P 0
P3 0.00000 0.00000 0.75840 0.85000 0.01080 P 0
P4 0.00000 0.00000 0.73350 0.15000 0.01080 P 0
NaX 0.00000 0.00000 0.81360 0.20000 0.11000 Na 0
O1 0.27070 0.09550 0.82566 0.80000 0.01880 O 0
O-H1 0.27070 0.09550 0.82566 0.20000 0.01880 O 1
O2 0.24300 0.22980 0.87911 1.00000 0.02000 O 0
O3 0.27170 0.00030 0.88666 1.00000 0.01410 O 0
O4 0.48540 0.24090 0.86853 1.00000 0.01610 O 0
O5 0.39790 0.04630 0.95471 1.00000 0.01820 O 0
O6 0.41700 0.30170 0.94682 1.00000 0.02130 O 0
O7 0.18080 0.08070 0.96383 1.00000 0.01440 O 0
O8 0.39980 0.19480 0.00773 1.00000 0.01750 O 0
O-H9 0.00000 0.00000 0.80220 0.85000 0.02450 O 1
O10 -0.01650 0.13120 0.74664 1.00000 0.01950 O 0
O11 0.00000 0.00000 0.69310 0.15000 0.03400 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
;
2023-05-10T18:57:52+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 0019803
