#------------------------------------------------------------------------------
#$Date: 2023-07-08 10:42:25 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/74/9017462.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_9017462
loop_
_publ_author_name
'Chukanov, N. V.'
'Blass, G.'
'Zubkova, N. V.'
'Pekov, I. V.'
'Pushcharovskii, D. Y.'
'Prinz, H.'
_publ_section_title
;
 Hydroxymanganopyrochlore: A new mineral from the Eifel volcanic region, Germany
;
_journal_name_full               'Doklady Earth Sciences'
_journal_page_first              342
_journal_page_last               345
_journal_volume                  449
_journal_year                    2013
_chemical_compound_source        'Eifel volcanic region, Germany'
_chemical_formula_sum
'Ca0.29 Ce0.18 F0.11 Fe0.19 H0.65 La0.09 Mn0.51 Na0.35 Nb0.97 Nd0.02 O6.89 Th0.37 Ti0.85 U0.04'
_chemical_name_mineral           Hydroxymanganopyrochlore
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.2523
_cell_length_b                   10.2523
_cell_length_c                   10.2523
_cell_volume                     1077.616
_database_code_amcsd             0020052
_exptl_crystal_density_diffrn    5.400
_cod_data_source_file            inputs/fixed/downloads/15/15047.cif
_cod_data_source_block           15047
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum
'Mn.51 Th.37 Na.35 Ca.29 Ce.18 La.09 Nd.02 U.04 Nb.97 Ti.85 Fe.19 O6.89 F.11 H.65'
_cod_database_code               9017462
loop_
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1/4+z,-x,1/4+y
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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
MnA 0.00000 0.00000 0.00000 0.25500 0.01930 Mn 0
ThA 0.00000 0.00000 0.00000 0.18500 0.01930 Th 0
NaA 0.00000 0.00000 0.00000 0.17500 0.01930 Na 0
CaA 0.00000 0.00000 0.00000 0.14500 0.01930 Ca 0
CeA 0.00000 0.00000 0.00000 0.09000 0.01930 Ce 0
LaA 0.00000 0.00000 0.00000 0.04500 0.01930 La 0
NdA 0.00000 0.00000 0.00000 0.01000 0.01930 Nd 0
UA 0.00000 0.00000 0.00000 0.02000 0.01930 U 0
NbB 0.50000 0.50000 0.50000 0.48500 0.00900 Nb 0
TiB 0.50000 0.50000 0.50000 0.42500 0.00900 Ti 0
Fe3+B 0.50000 0.50000 0.50000 0.09500 0.00900 Fe 0
OX 0.62500 0.62500 0.42580 1.00000 0.01700 O 0
O-HY 0.12500 0.12500 0.12500 0.65000 0.02800 O 0
OY 0.12500 0.12500 0.12500 0.24000 0.02800 O 0
FY 0.12500 0.12500 0.12500 0.11000 0.02800 F 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
;
2023-05-23T09:21:52+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 0020052
_cell_formula_units_Z 8
