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#$Date: 2017-11-18 03:35:50 +0100 (Sat 18 de Nov de 2017) $
#$Revision: 203318 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/09/2100946.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_2100946
loop_
_publ_author_name
'Gladyshevskii, R. E.'
'Cenzual, K.'
'Flack, H. D.'
'Parthé, E.'
_publ_section_title
;
 Structure of RNi₃Al₉ (R = Y, Gd, Dy, Er) with either
 ordered or partly disordered arrangement of Al-atom triangles and
 rare-earth-metal atoms
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              468
_journal_page_last               474
_journal_paper_doi               10.1107/S010876819201173X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Al9 Er Ni3'
_chemical_formula_weight         586.22
_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   7.2716(5)
_cell_length_b                   7.2716(5)
_cell_length_c                   27.346(3)
_cell_volume                     1252.2(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    17.824
_exptl_crystal_density_diffrn    4.664
_exptl_crystal_F_000             1614
_cod_data_source_file            du0339.cif
_cod_original_sg_symbol_H-M      'R 32'
_cod_original_formula_sum        'Al9 Er1 Ni3'
_cod_database_code               2100946
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,-z
5 -x,-x+y,-z
6 x-y,-y,-z
7 x+2/3,y+1/3,z+1/3
8 -y+2/3,x-y+1/3,z+1/3
9 -x+y+2/3,-x+1/3,z+1/3
10 y+2/3,x+1/3,-z+1/3
11 -x+2/3,-x+y+1/3,-z+1/3
12 x-y+2/3,-y+1/3,-z+1/3
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 y+1/3,x+2/3,-z+2/3
17 -x+1/3,-x+y+2/3,-z+2/3
18 x-y+1/3,-y+2/3,-z+2/3
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni .3331(2) .0061(2) .08522(3) .0055(3)
Al(1) .3338(6) .3356(6) .09967(8) .0086(9)
Al(2) .2097(3) .0 .5 .0065(8)
Al(3) .3333(4) .0 .0 .0092(8)
Al(4) .0 .0 .05210(10) .0063(7)
Er(1) .0 .0 .166870(10) .00510(10)
Al(5) .0 .0 .28180(10) .0064(6)
Al(6) .0 .0 .38710(10) .0079(6)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Al(2) Er(1) Al(1) 180
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Er(1) Al(2) 2.977(2)
Er(1) Al(1) 3.039(4)
Er(1) Al(1) 3.050(3)
Er(1) Al(4) 3.139(3)
Er(1) Al(5) 3.142(3)
Er(1) Ni 3.2730(10)
Ni Al(3) 2.3310(10)
