#------------------------------------------------------------------------------
#$Date: 2024-01-03 18:00:01 +0100 (Wed 03 de Jan de 2024) $
#$Revision: 288653 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/44/9004479.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_9004479
loop_
_publ_author_name
'Maisonneuve, V.'
'LeBlanc, M.'
_publ_section_title
;
 The crystal structure of Na2MgGd2(Si4O12)F2 and its relationship with
 leucophanite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1039
_journal_page_last               1043
_journal_volume                  36
_journal_year                    1998
_chemical_formula_structural     Na2MgGd2(Si4O12)F2
_chemical_formula_sum            'F2 Gd2 Mg Na2 O12 Si4'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.22
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.178
_cell_length_b                   7.510
_cell_length_c                   14.381
_cell_volume                     559.227
_database_code_amcsd             0005553
_exptl_crystal_density_diffrn    4.318
_cod_original_formula_sum        'Gd2 Si4 Mg Na2 F2 O12'
_cod_database_code               9004479
_amcsd_formula_title             Na2MgGd2(Si4O12)F2
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Gd 0.51375 0.22882 0.95706 0.00541
Si1 0.02310 0.24070 0.81400 0.00545
Si2 0.03700 0.37180 0.61490 0.00532
Mg 0.00000 0.00000 0.50000 0.00621
Na 0.50400 0.45700 0.21060 0.02394
F 0.33660 0.46070 0.06100 0.00887
O1 0.14430 0.27260 0.70980 0.00887
O2 0.71520 0.24230 0.81370 0.00887
O3 0.13900 0.04180 0.84710 0.00785
O4 0.16360 0.37330 0.88530 0.00760
O5 0.86020 0.23980 0.55350 0.00849
O6 0.28680 0.44330 0.55950 0.00861
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2024-01-03T19:00:00+02:00
;
 Corrected atom-site coordinates after consulting the updated version of AMCSD
 entry 0005553. Added the _cell_formula_units_Z data item.
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005553
