#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/34/9013460.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_9013460
loop_
_publ_author_name
'Giester, G.'
_publ_section_title
;
 Crystal structure of the yavapaiite type compound NaFe[SeO4]2
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              227
_journal_page_last               233
_journal_paper_doi               10.1007/BF01163100
_journal_volume                  48
_journal_year                    1993
_chemical_compound_source        Synthetic
_chemical_formula_structural     NaFe[SeO4]2
_chemical_formula_sum            'Fe Na O8 Se2'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.44
_cell_angle_gamma                90
_cell_length_a                   8.231
_cell_length_b                   5.425
_cell_length_c                   7.176
_cell_formula_units_Z            2
_cell_volume                     320.141
_database_code_amcsd             0014635
_exptl_crystal_density_diffrn    3.784
_cod_original_formula_sum        'Na Fe Se2 O8'
_cod_database_code               9013460
_amcsd_formula_title             NaFe[SeO4]2
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na 0.03540 0.03740 0.01770 0.00000 0.00280 0.00000
Fe 0.01210 0.01040 0.01290 0.00000 -0.00270 0.00000
Se 0.01330 0.00900 0.01180 0.00000 -0.00090 0.00000
O1 0.01430 0.01670 0.01690 0.00000 -0.00490 0.00000
O2 0.03140 0.03780 0.01410 0.00000 0.00660 0.00000
O3 0.02380 0.01210 0.02140 -0.00730 -0.00800 0.00510
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na 0.00000 0.00000 0.50000
Fe 0.00000 0.00000 0.00000
Se 0.36520 0.00000 0.22411
O1 0.23620 0.00000 0.04350
O2 0.28620 0.00000 0.42460
O3 0.48220 0.24630 0.20480
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014635
