#------------------------------------------------------------------------------
#$Date: 2018-08-10 03:16:40 +0200 (vie 10 de ago de 2018) $
#$Revision: 209540 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/14/8101401.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_8101401
loop_
_publ_author_name
'Geupel, Sandra'
'Belger, Andre'
'Paufler, Peter'
'Graw, Gerald'
_publ_section_title
;
 Refinement of the crystal structure of holmium tetranickel boride,
 HoNi₄B
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              481
_journal_page_last               482
_journal_paper_doi               10.1515/ncrs-2000-0411
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     'Ho1 Ni4 B1'
_chemical_formula_sum            'B Ho Ni4'
_chemical_formula_weight         410.50
_chemical_melting_point          1520
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      191
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   4.9696(4)
_cell_length_b                   4.9696(4)
_cell_length_c                   6.9419(5)
_cell_measurement_temperature    300(2)
_cell_volume                     148.475(19)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    9.181
_exptl_crystal_density_meas      9.13(1)
_pd_calc_method                  'Rietveld refinement'
_pd_proc_ls_prof_R_factor        0.072
_pd_proc_ls_prof_wR_expected     0.041
_pd_proc_ls_prof_wR_factor       0.099
_cod_original_formula_sum        'B1 Ho1 Ni4'
_cod_database_code               8101401
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'x-y, x, z'
'y-x, -x, -z'
'-y, x-y, z'
'y, y-x, -z'
'-x, -y, z'
'x, y, -z'
'y-x, -x, z'
'x-y, x, -z'
'y, y-x, z'
'-y, x-y, -z'
'-y, -x, z'
'y, x, -z'
'-x, y-x, z'
'x, x-y, -z'
'y-x, y, z'
'x-y, -y, -z'
'y, x, z'
'-y, -x, -z'
'x, x-y, z'
'-x, y-x, -z'
'x-y, -y, z'
'y-x, y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.5000 0.0000 0.2091(1) 0.0082(3) Uiso 1 d S . .
Ni2 Ni 0.3333 0.6667 0.5000 0.0082(3) Uiso 1 d S . .
B B 0.3333 0.6667 0.0000 0.0082(3) Uiso 1 d S . .
Ho1 Ho 0.0000 0.0000 0.5000 0.0082(3) Uiso 1 d S . .
Ho2 Ho 0.0000 0.0000 0.0000 0.0082(3) Uiso 1 d S . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ho1 Ho2 3.4709(3) ?
Ho1 Ni1 3.2019(5) ?
Ho1 Ni2 2.8692(2) ?
Ho2 Ni1 2.8777(4) ?
Ho2 B 2.8692(2) ?
Ni1 B 2.0409(5) ?
Ni1 Ni1 2.4848(2) ?
Ni1 Ni1 2.9031(10) ?
Ni1 Ni2 2.4771(6) ?
Ni2 Ni2 2.8692(2) ?
