#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/12/9011224.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_9011224
loop_
_publ_author_name
'Hill, R. J.'
_publ_section_title
;
 The structure of loseyite
 Note: AnisoU's from ICSD
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1323
_journal_page_last               1328
_journal_paper_doi               10.1107/S0567740881005840
_journal_volume                  37
_journal_year                    1981
_chemical_compound_source        'Franklin, New Jersey'
_chemical_formula_sum            'C2 H10 Mg0.773 Mn3.684 O16 Zn2.543'
_chemical_name_mineral           Loseyite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.48
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.408
_cell_length_b                   5.540
_cell_length_c                   15.150
_cell_volume                     1370.846
_database_code_amcsd             0009744
_exptl_crystal_density_diffrn    3.283
_cod_original_formula_sum        'Mn3.684 Mg.773 Zn2.543 C2 O16 H10'
_cod_database_code               9011224
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,y,-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
-x,1/2-y,1/2-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
Mn1 0.40984 0.25250 0.28147 0.90700 0.02533
Mg1_1 0.40984 0.25250 0.28147 0.09300 0.02533
Mn2 0.18432 0.25940 0.19606 0.93500 0.02368
Mg2_1 0.18432 0.25940 0.19606 0.06500 0.02368
Zn1 0.03923 0.24620 0.36370 0.93700 0.02318
Mg1_2 0.03923 0.24620 0.36370 0.06300 0.02318
Zn2 0.25000 0.28160 0.00000 0.66900 0.02254
Mg2_2 0.25000 0.28160 0.00000 0.33100 0.02254
C 0.37230 0.41330 0.47580 1.00000 0.02406
O1 0.07620 0.25470 0.49410 1.00000 0.03546
O2 0.47330 0.08970 0.17520 1.00000 0.02913
O3 0.11820 0.08060 0.29600 1.00000 0.02406
O4 0.06540 0.43400 0.14130 1.00000 0.02153
O5 0.24470 0.46490 0.10220 1.00000 0.03673
O6 0.34360 0.07080 0.03020 1.00000 0.03293
O7 0.34960 0.43340 0.39320 1.00000 0.02913
O8 0.30090 0.07320 0.22350 1.00000 0.02153
H26 0.44000 0.16000 0.12600 1.00000 0.05066
H35 0.16400 0.06000 0.34200 1.00000 0.05066
H41 0.07000 0.47200 0.07800 1.00000 0.05066
H57 0.28500 0.11200 0.41000 1.00000 0.05066
H86 0.31300 0.04800 0.16200 1.00000 0.05066
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:40:02+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Mg1'  converted to 'Mg1_1'
duplicated label 'Mg1' at index 5 converted to 'Mg1_2'
the first duplicated label 'Mg2'  converted to 'Mg2_1'
duplicated label 'Mg2' at index 7 converted to 'Mg2_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009744
