#------------------------------------------------------------------------------
#$Date: 2024-05-29 16:00:33 +0200 (Wed 29 de May de 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/73/9017319.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_9017319
loop_
_publ_author_name
'Zalkin, A.'
'Templeton, D. H.'
_publ_section_title
;
 Refinement of the trigonal structure of lanthanum trifluoride
 with neutron diffraction data
 Note: neutron data
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              91
_journal_page_last               93
_journal_volume                  41
_journal_year                    1985
_chemical_compound_source        Synthetic
_chemical_formula_sum            'F3 La'
_chemical_name_mineral           Fluocerite-(La)
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_space_group_name_H-M   'P -3 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.185
_cell_length_b                   7.185
_cell_length_c                   7.351
_cell_formula_units_Z            6
_cell_volume                     328.648
_database_code_amcsd             0020644
_exptl_crystal_density_diffrn    5.939
_cod_data_source_file            inputs/fixed/downloads/11/11359.cif
_cod_data_source_block           11359
_cod_original_formula_sum        'La F3'
_cod_database_code               9017319
loop_
_space_group_symop_operation_xyz
x,y,z
-y,-x,1/2+z
y,-x+y,-z
-x,-x+y,1/2-z
-x+y,-x,z
-x+y,y,1/2+z
-x,-y,-z
y,x,1/2-z
-y,x-y,z
x,x-y,1/2+z
x-y,x,-z
x-y,-y,1/2-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
La 0.00549 0.00549 0.00493 0.00275 0.00046 0.00070
F1 0.02216 0.01510 0.00876 0.01295 -0.00046 -0.00209
F2 0.00706 0.00706 0.02026 0.00353 0.00000 0.00000
F3 0.00804 0.00804 0.04024 0.00412 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
La 0.65980 0.00000 0.25000
F1 0.36590 0.05360 0.08130
F2 0.33333 0.66667 0.18590
F3 0.00000 0.00000 0.25000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020644
