#------------------------------------------------------------------------------
#$Date: 2019-11-02 07:27:38 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220946 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/77/4127775.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4127775
loop_
_publ_author_name
'Mizoguchi, Hiroshi'
'Park, Sang-Won'
'Kishida, Kazuhisa'
'Kitano, Masaaki'
'Kim, Junghwan'
'Sasase, Masato'
'Honda, Takashi'
'Ikeda, Kazutaka'
'Otomo, Toshiya'
'Hosono, Hideo'
_publ_section_title
;
 Zeolitic Intermetallics: LnNiSi (Ln = La-Nd).
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3376
_journal_page_last               3379
_journal_paper_doi               10.1021/jacs.8b12784
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'H1.5 La Ni Si'
_chemical_formula_weight         227.196
_chemical_name_common            LaNiSiH1.50
_chemical_name_systematic        LaNiSiH1.50
_space_group_crystal_system      tetragonal
_space_group_IT_number           109
_space_group_name_Hall           'I 4bw -2'
_space_group_name_H-M_alt        'I 41 m d'
_symmetry_space_group_name_Hall  'I 4bw -2'
_symmetry_space_group_name_H-M   'I 41 m d'
_audit_update_record
;
2018-12-05 # Formatted by publCIF

;
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   4.18488(7)
_cell_length_b                   4.18488(7)
_cell_length_c                   14.5659(4)
_cell_measurement_temperature    300
_cell_volume                     255.096(9)
_computing_molecular_graphics    VESTA
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      300
_diffrn_radiation_type           'TOF Neutron Diffraction'
_diffrn_source                   'spallation source'
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             402.00
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  black
_pd_meas_2theta_fixed            90.0000
_pd_meas_number_of_points        4484
_pd_meas_scan_method             tof
_pd_proc_ls_prof_R_factor        0.033401
_pd_proc_ls_prof_wR_expected     0.149957
_pd_proc_ls_prof_wR_factor       0.034581
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   0.236
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     21
_refine_ls_number_reflns         816
_refine_ls_number_restraints     1
_refine_ls_R_I_factor            0.069525
_cod_data_source_file            ja8b12784_si_002.cif
_cod_data_source_block           LaNiSiHx
_cod_original_cell_volume        255.095(8)
_cod_original_formula_sum        'H1.50 La Ni Si'
_cod_database_code               4127775
_publcif_datablock.id            {26c8bca2-929f-4007-bc6a-3fa05341bc51}
_pd_proc_ls_prof_cr_factor       0.131512
_pd_proc_ls_prof_cwr_factor      0.055515
_pd_proc_ls_prof_cwr_expected    0.240731
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x+1/2,z+1/4
-x+1/2,-y+1/2,z+1/2
y+1/2,-x,z+3/4
-x,y,z
y,x+1/2,z+1/4
x+1/2,-y+1/2,z+1/2
-y+1/2,-x,z+3/4
x+1/2,y+1/2,z+1/2
-y+1/2,x,z+3/4
-x,-y,z
y,-x+1/2,z+1/4
-x+1/2,y+1/2,z+1/2
y+1/2,x,z+3/4
x,-y,z
-y,-x+1/2,z+1/4
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
La 0.00000 0.00000 0.00000 0.0057(4) 1.00000 Uiso LA
Ni 0.00000 0.00000 0.5820(4) 0.0128(6) 1.00000 Uiso NI
Si 0.00000 0.00000 0.4157(7) 0.0029(10) 1.00000 Uiso SI
H1 0.50000 0.3843(14) 0.3316(8) 0.0079(17) 0.50000 Uiso H
H2 0.00000 0.00000 0.1597(19) 0.0079(17) 0.472(8) Uiso H
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
LA 0.82400 V.F._Sears_Neutron_News_3_26_(1992)
NI 1.03000 V.F._Sears_Neutron_News_3_26_(1992)
SI 0.41490 V.F._Sears_Neutron_News_3_26_(1992)
H -0.37390 V.F._Sears_Neutron_News_3_26_(1992)
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{26c8bca2-929f-4007-bc6a-3fa05341bc51} y y y
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{26c8bca2-929f-4007-bc6a-3fa05341bc51} '_publcif_info_datablock.publ_exptl'
loop_
_publcif_info_cif.paper_type
EE
