# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Wilson Crichton'
'Pierre Bouvier'
'Andrzej Grzechnik'
'Bjorn Winkler'

_publ_contact_author_name        'Wilson Crichton'
_publ_contact_author_email       CRICHTON@ESRF.FR

_publ_section_title              
;
Revised structural behaviour of LaF3 at high pressures
;

# Attachment 'B925817E_data.cif'

#==============================================================================

data_LaF3-II
_database_code_depnum_ccdc_archive 'CCDC 757332'
#TrackingRef 'B925817E_data.cif'

_chemical_name_systematic        ?
#Added by publCIF

_computing_publication_material  publcif
#Added by publCIF

_computing_molecular_graphics    endeavour
#Added by publCIF

_computing_structure_refinement  Rietica
#Added by publCIF

_computing_structure_solution    ?
#Added by publCIF

_computing_data_reduction        ?
#Added by publCIF

_computing_cell_refinement       crysfire
#Added by publCIF

_computing_data_collection       fit2d
#Added by publCIF

_refine_ls_matrix_type           ?
#Added by publCIF

_diffrn_ambient_pressure         25.1E6
#Added by publCIF

_diffrn_ambient_temperature      298
#Added by publCIF

_diffrn_radiation_monochromator  'Si 111'
#Added by publCIF

_diffrn_radiation_source         synchrotron
#Added by publCIF

_diffrn_measurement_device_type  ID27
#Added by publCIF

_exptl_crystal_density_diffrn    7.516
#Added by publCIF

_diffrn_radiation_wavelength     0.3738(1)
#Added by publCIF

_diffrn_radiation_type           synchrotron
#Added by publCIF

_cell_formula_units_Z            2
#Added by publCIF

_exptl_crystal_colour            ?
#Added by publCIF

_cell_measurement_pressure       25.1E6
#Added by publCIF

_cell_measurement_temperature    298
#Added by publCIF

_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_creation_date             09-12-07
_audit_update_record             
;
09-12-07

2009-12-07 # Formatted by publCIF
;

_chemical_formula_sum            'F3 La'
_chemical_formula_weight         195.9
_cell_length_a                   5.1223(9)
_cell_length_b                   4.0305(5)
_cell_length_c                   4.1925(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     86.56(2)
_symmetry_int_tables_number      59
_symmetry_space_group_name_H-M   'P m m n'
_symmetry_space_group_name_Hall  '-P 2ab 2a'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '1/2-x, 1/2-y, z'
3 '1/2+x, -y, -z'
4 '-x, 1/2+y, -z'
5 '-x, -y, -z'
6 '1/2+x, 1/2+y, -z'
7 '1/2-x, y, z'
8 'x, 1/2-y, z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
F+0 -1.000 1.150
La+0 3.000 1.060

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
F_2 F -0.2500 -0.2500 0.600(5) 1.000 2 a d
F_1 F -0.0061(27) 0.7500 0.210(6) 1.000 4 f d
La_1 La -0.2500 0.2500 0.2902(2) 1.000 2 b d