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#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/8/8100980.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_8100980
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year      2001
_publ_section_title
;
The crystal structure of tetraholmium nickel tetradecaboride, Ho~4~NiB~14~
;
loop_
_publ_author_name
  'Geupel, Sandra'
  'Zahn, Gernot'
  'Paufler, Peter'
  'Graw, Gerald'
_chemical_formula_structural  'Ho4 Ni1 B14'
_chemical_formula_sum            'B14 Ho4 Ni'
_[local]_cod_chemical_formula_sum_orig 'B14 Ho4 Ni1'
_chemical_formula_weight  869.77
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'P 4/m n c'
_symmetry_Int_Tables_number  128
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-y, x, z'
 '-x, -y, z'
 'y, -x, z'
 'x+1/2, -y+1/2, -z+1/2'
 '-x+1/2, y+1/2, -z+1/2'
 'y+1/2, x+1/2, -z+1/2'
 '-y+1/2, -x+1/2, -z+1/2'
 '-x, -y, -z'
 'y, -x, -z'
 'x, y, -z'
 '-y, x, -z'
 '-x-1/2, y-1/2, z-1/2'
 'x-1/2, -y-1/2, z-1/2'
 '-y-1/2, -x-1/2, z-1/2'
 'y-1/2, x-1/2, z-1/2'
_cell_length_a  7.2097(8)
_cell_length_b  7.2097(8)
_cell_length_c  7.4587(9)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  387.70(8)
_cell_formula_units_Z  2
_cell_measurement_temperature  300(2)
_exptl_crystal_density_diffrn  7.451
_diffrn_ambient_temperature  300(2)
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 0.19392(13) 0.33167(13) 0.0000 0.0049(4) Uani 1 d S . .
Ni Ni 0.0000 0.0000 0.0000 0.0034(11) Uiso 1 d S . .
B1 B 0.175(3) 0.042(2) 0.234(2) 0.006(3) Uiso 1 d . . .
B2 B 0.089(3) 0.589(3) 0.2500 0.008(4) Uiso 1 d S . .
B3 B 0.0000 0.0000 0.386(6) 0.011(7) Uiso 1 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ho 0.0052(6) 0.0052(6) 0.0042(5) 0.000 0.000 -0.0004(4)
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 B3 2.659(13) 5 ?
Ho B3 2.659(13) 13_665 ?
Ho B1 2.670(18) 6 ?
Ho B1 2.670(18) 13_665 ?
Ho B1 2.683(17) 12 ?
Ho B1 2.683(17) 2 ?
Ho B1 2.726(17) 11 ?
Ho B1 2.726(17) . ?
Ho B2 2.738(8) . ?
Ho B2 2.738(8) 11 ?
Ho B1 2.754(17) 8 ?
Ho B1 2.754(17) 15_665 ?
Ni B1 2.172(18) 9 ?
Ni B1 2.172(18) 10 ?
Ni B1 2.172(18) . ?
Ni B1 2.172(18) 2 ?
Ni B1 2.172(18) 12 ?
Ni B1 2.172(18) 11 ?
Ni B1 2.172(18) 4 ?
Ni B1 2.172(18) 3 ?
Ni Ho 2.7700(10) 9 ?
Ni Ho 2.7700(10) 10 ?
Ni Ho 2.7700(10) 2 ?
B1 B3 1.72(3) . ?
B1 B2 1.74(3) 2_655 ?
B1 B1 1.83(3) 4 ?
B1 B1 1.83(3) 2 ?
B1 Ho 2.670(17) 13_656 ?
B1 Ho 2.683(17) 10 ?
B1 Ho 2.754(17) 15_666 ?
B2 B1 1.74(3) 6 ?
B2 B1 1.74(3) 4_565 ?
B2 B2 1.82(5) 3_565 ?
B2 Ho 2.738(8) 7_455 ?
B2 Ho 2.823(10) 9_565 ?
B2 Ho 2.823(10) 15_666 ?
B2 Ho 3.00(2) 13_666 ?
B2 Ho 3.00(2) 10_565 ?
B3 B3 1.70(8) 9_556 ?
B3 B1 1.72(3) 3 ?
B3 B1 1.72(3) 4 ?
B3 B1 1.72(3) 2 ?
B3 Ho 2.659(13) 15_666 ?
B3 Ho 2.659(13) 7_445 ?
B3 Ho 2.659(13) 13_656 ?
B3 Ho 2.659(13) 5_455 ?