#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/54/9005454.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_9005454
loop_
_publ_author_name
'Hatert, F.'
'Keller, P.'
'Lissner, F.'
'Antenucci, D.'
'Fransolet, A.-M.'
_publ_section_title
;
 First experimental evidence of alluaudite-like phosphates with high
 Li-content: the (Na1-xLix)MnFe2(PO4)3 series (x= 0 to 1)
 Sample: NaMnFe2(PO4)3
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              847
_journal_page_last               857
_journal_volume                  12
_journal_year                    2000
_chemical_formula_structural     NaMnFe2(PO4)3
_chemical_formula_sum            'Fe2 Mn Na O12 P3'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.33
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.018
_cell_length_b                   12.565
_cell_length_c                   6.415
_cell_volume                     882.672
_database_code_amcsd             0006840
_exptl_crystal_density_diffrn    3.571
_cod_original_formula_sum        'Na Mn Fe2 P3 O12'
_cod_database_code               9005454
_amcsd_formula_title             NaMnFe2(PO4)3
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-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
NaA2* 0.00000 -0.01070 0.25000 0.47000 0.04433
NaA1 0.50000 0.00000 0.00000 0.53000 0.04851
MnM1 0.00000 0.26237 0.25000 1.00000 0.01064
FeM2 0.28087 0.65245 0.37081 1.00000 0.00697
P1 0.00000 -0.28581 0.25000 1.00000 0.00545
P2 0.24182 -0.10868 0.13109 1.00000 0.00633
O1 0.45330 0.71552 0.53320 1.00000 0.01216
O2 0.09980 0.63938 0.24210 1.00000 0.01520
O3 0.32890 0.66403 0.10330 1.00000 0.01343
O4 0.12240 0.39788 0.31480 1.00000 0.01659
O5 0.22510 0.82225 0.31770 1.00000 0.01330
O6 0.31270 0.50206 0.37630 1.00000 0.01646
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_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:55+03:00
;Changed the following '_atom_site_aniso_label' values:
'NaA2'' -> 'NaA2*'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006840
