#------------------------------------------------------------------------------
#$Date: 2018-08-10 04:16:40 +0300 (Fri, 10 Aug 2018) $
#$Revision: 209540 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/13/8101399.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_8101399
loop_
_publ_author_name
'Geupel, Sandra'
'Zahn, Gernot'
'Paufler, Peter'
'Graw, Gerald'
_publ_section_title
;
 Refinement of the crystal structure of diholmium trinickel hexaboride,
 Ho₂Ni₃B₆
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              477
_journal_page_last               478
_journal_paper_doi               10.1515/ncrs-2000-0409
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     'Ho2 Ni3 B6'
_chemical_formula_sum            'B6 Ho2 Ni3'
_chemical_formula_weight         570.85
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      65
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6865(9)
_cell_length_b                   8.6679(9)
_cell_length_c                   3.4742(4)
_cell_measurement_temperature    300(2)
_cell_volume                     231.47(4)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    8.190
_reflns_d_resolution_high        0.683
_reflns_d_resolution_low         5.755
_cod_database_code               8101399
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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
Ho Ho 0.0000 0.27673(5) 0.5000 0.00527(19) Uani 0.951(5) d SP . .
Ni1 Ni 0.22509(16) 0.0000 0.5000 0.0060(3) Uani 1 d S . .
Ni2 Ni 0.0000 0.0000 0.0000 0.0068(4) Uani 1 d S . .
B1 B 0.2345(9) 0.1497(9) 0.0000 0.0091(13) Uani 1 d S . .
B2 B 0.3859(14) 0.0000 0.0000 0.011(2) Uani 1 d S . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho B1 2.735(6) 11 ?
Ho B1 2.735(6) 11_556 ?
Ho B1 2.735(6) 1_556 ?
Ho B1 2.735(6) . ?
Ho B2 2.744(4) 13_556 ?
Ho B2 2.744(4) 5_456 ?
Ho B2 2.744(4) 13 ?
Ho B2 2.744(4) 5_455 ?
Ho B1 2.755(6) 13_556 ?
Ho B1 2.755(6) 7_455 ?
Ho B1 2.755(6) 13 ?
Ho B1 2.755(6) 7_456 ?
Ni1 B2 2.132(6) 1_556 ?
Ni1 B2 2.132(6) . ?
Ni1 B1 2.169(5) 1_556 ?
Ni1 B1 2.169(5) 3 ?
Ni1 B1 2.169(5) . ?
Ni1 B1 2.169(5) 3_556 ?
Ni1 Ni2 2.4517(9) . ?
Ni1 Ni2 2.4517(9) 1_556 ?
Ni1 Ho 2.8654(10) 13_556 ?
Ni1 Ho 2.8654(10) 5_545 ?
Ni1 Ho 2.9575(8) 9_556 ?
Ni2 B1 2.221(7) 9 ?
Ni2 B1 2.221(7) . ?
Ni2 B1 2.221(7) 11 ?
Ni2 B1 2.221(7) 3 ?
Ni2 Ni1 2.4517(9) 9 ?
Ni2 Ni1 2.4517(9) 9_556 ?
Ni2 Ni1 2.4517(9) 1_554 ?
Ni2 Ho 2.9616(4) 9 ?
Ni2 Ho 2.9616(4) 9_556 ?
Ni2 Ho 2.9616(4) 1_554 ?
B1 B2 1.743(11) . ?
B1 B1 1.756(16) 13 ?
B1 Ni1 2.169(5) 1_554 ?
B1 Ho 2.735(6) 1_554 ?
B1 Ho 2.755(6) 13_556 ?
B1 Ho 2.755(6) 13 ?
B2 B1 1.743(11) 3 ?
B2 B2 1.75(2) 9_655 ?
B2 Ni1 2.132(6) 1_554 ?
B2 Ho 2.744(4) 13_556 ?
B2 Ho 2.744(4) 5_544 ?
B2 Ho 2.744(4) 13 ?
B2 Ho 2.744(4) 5_545 ?
