#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (Thu 18 de Apr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/09/9000976.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_9000976
loop_
_publ_author_name
'Lahti, S. I.'
'Pajunen, A.'
_publ_section_title
;
 New data on lacroixite, NaAlFPO4
;
_journal_name_full               'American Mineralogist'
_journal_page_first              849
_journal_page_last               855
_journal_volume                  70
_journal_year                    1985
_chemical_formula_sum            'Al F Na O4 P'
_chemical_name_mineral           Lacroixite
_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                 115.47
_cell_angle_gamma                90
_cell_length_a                   6.414
_cell_length_b                   8.207
_cell_length_c                   6.885
_cell_formula_units_Z            4
_cell_volume                     327.201
_database_code_amcsd             0000996
_exptl_crystal_density_diffrn    3.328
_cod_original_formula_sum        'Na Al F P O4'
_cod_database_code               9000976
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_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 0.01470 0.00830 0.02970 0.00000 0.00250 0.00000
Al 0.00370 0.00430 0.00350 0.00020 0.00070 -0.00040
F 0.00990 0.00550 0.00490 0.00000 0.00320 0.00000
P 0.00335 0.00420 0.00460 0.00000 0.00080 0.00000
O1 0.00600 0.00550 0.00720 -0.00080 0.00180 -0.00070
O2 0.00520 0.00770 0.00890 -0.00060 0.00170 -0.00110
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na 0.00000 0.66850 0.25000
Al 0.00000 0.00000 0.00000
F 0.00000 -0.07080 0.25000
P 0.00000 0.31780 0.25000
O1 0.09390 0.20950 0.12180
O2 0.19150 0.43100 0.40320
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000996
