#------------------------------------------------------------------------------
#$Date: 2017-01-29 22:22:55 +0100 (dom 29 de ene de 2017) $
#$Revision: 191079 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/47/2104736.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2104736
loop_
_publ_author_name
'Elliot, Alexander Dean'
_publ_section_title
;
 Structure of pyrrhotite 5C (Fe₉S₁₀)
;
_journal_coeditor_code           KD5037
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              271
_journal_page_last               279
_journal_paper_doi               10.1107/S0108768110011845
_journal_volume                  66
_journal_year                    2010
_chemical_formula_sum            'B6 La'
_chemical_formula_weight         203.772
_chemical_name_common            'Lanthanum Hexaboride'
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.15706(1)
_cell_length_b                   4.15706(1)
_cell_length_c                   4.15706(1)
_cell_volume                     71.8388(3)
_exptl_absorpt_coefficient_mu    21.62738(11)
_exptl_crystal_density_diffrn    4.71028(2)
_pd_block_id                     2010-05-12T23:22|LaB6|A.Elliot|5Ca2
_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
LaB6 Phase
    CS_L(@, 3584.60821`_117.29623 min 1000 max 50000)
;
_refine_ls_R_I_factor            0.02147
_cod_data_source_file            kd5037.cif
_cod_data_source_block           (5Ca2)_LaB6
_cod_depositor_comments
;
 Moving _atom_site_aniso_U_* data items from the _atom_site loop to the
 _atom_site_aniso loop and adding the _atom_site_aniso_label data item.

 Antanas Vaitkus,
 2017-01-29
;
_cod_database_code               2104736
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, -y, z'
'-x, -z, -y'
'-x, -z, y'
'-x, z, -y'
'-x, z, y'
'-x, y, -z'
'-x, y, z'
'-y, -x, -z'
'-y, -x, z'
'-y, -z, -x'
'-y, -z, x'
'-y, z, -x'
'-y, z, x'
'-y, x, -z'
'-y, x, z'
'-z, -x, -y'
'-z, -x, y'
'-z, -y, -x'
'-z, -y, x'
'-z, y, -x'
'-z, y, x'
'-z, x, -y'
'-z, x, y'
'z, -x, -y'
'z, -x, y'
'z, -y, -x'
'z, -y, x'
'z, y, -x'
'z, y, x'
'z, x, -y'
'z, x, y'
'y, -x, -z'
'y, -x, z'
'y, -z, -x'
'y, -z, x'
'y, z, -x'
'y, z, x'
'y, x, -z'
'y, x, z'
'x, -y, -z'
'x, -y, z'
'x, -z, -y'
'x, -z, y'
'x, z, -y'
'x, z, y'
'x, y, -z'
'x, 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
La1 0.00338(5) 0.00338(5) 0.00338(5) 0 0 0
B1 0.00535(94) 0.00000(45) 0.00000(45) 0 0 0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La1 La 1 0 0 0 1
B1 B 6 0.19853(40) 0.5 0.5 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
La La 57.085 3.411 'Default dataset used by TOPAS R3'
B B 5.002 0.0010 'Default dataset used by TOPAS R3'
loop_
_citation_title
_citation_page_first
_citation_page_last
_citation_year
_citation_journal_abbrev
_citation_journal_volume
_citation_journal_id_ISSN
; X-ray structural investigation of single crystals of lanthanum, 
cerium, and samarium hexaborides
;
803 805 1986
;
;
;
;
;
;
