#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/92/4339275.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_4339275
loop_
_publ_author_name
'Piao, Shuying'
'Lidin, Sven'
_publ_section_title
;
 Occupation waves the way you have never seen them: the orthorhombic
 quasicrystal approximants RE(13)Zn(58+)(delta) (RE = Ho, Er, Tm, and Lu).
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6452
_journal_page_last               6463
_journal_paper_doi               10.1021/ic700476w
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Ho13 Zn58.711'
_chemical_formula_weight         5982.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ac'
_symmetry_space_group_name_H-M   'P c m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.6254(6)
_cell_length_b                   14.0075(10)
_cell_length_c                   14.2447(6)
_cell_volume                     4913.6(4)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.00
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31882
_diffrn_reflns_theta_full        0.00
_diffrn_reflns_theta_max         26.71
_diffrn_reflns_theta_min         4.56
_exptl_absorpt_coefficient_mu    48.645
_exptl_absorpt_correction_T_max  0.0538
_exptl_absorpt_correction_T_min  0.0124
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    8.0847
_exptl_crystal_F_000             10529
_refine_diff_density_max         4.43
_refine_diff_density_min         -5.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.11
_refine_ls_goodness_of_fit_ref   2.02
_refine_ls_number_parameters     366
_refine_ls_number_reflns         7356
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.0071
_refine_ls_shift/su_mean         0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0552
_reflns_number_gt                5484
_reflns_number_total             7356
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            ic700476w-file002.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_Hall     '-P -2xca;-2zn'
_cod_original_sg_symbol_H-M      'P 21/c 21/m 21/n'
_cod_database_code               4339275
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,1/2+z
3 1/2+x,1/2+y,1/2-z
4 -x,1/2+y,-z
5 -x,-y,-z
6 1/2+x,-y,1/2-z
7 1/2-x,1/2-y,1/2+z
8 x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Ho1a Ho -0.01996(4) 0.43446(7) -0.25611(7) Uani 0.0074(3) 8 1 d
Ho1b Ho 0.29365(6) -0.25 -0.25761(10) Uani 0.0075(4) 4 1 d
Ho2a Ho 0.14717(4) -0.06273(7) -0.05338(7) Uani 0.0086(3) 8 1 d
Ho2b Ho 0.64688(4) 0.44158(7) -0.05326(7) Uani 0.0066(3) 8 1 d
Ho2c Ho 0.45436(6) 0.25 -0.05142(10) Uani 0.0063(4) 4 1 d
Ho2d Ho 0.95316(6) 0.75 -0.05691(10) Uani 0.0068(4) 4 1 d
Ho3a Ho -0.18630(4) -0.05798(7) -0.26829(8) Uani 0.0184(4) 8 1 d
Ho3b Ho 0.62744(6) -0.25 -0.20891(10) Uani 0.0078(4) 4 1 d
Ho4 Ho 0.24266(6) 0.25 -0.00713(12) Uani 0.0154(4) 4 1 d
Zn1a Zn 0.56664(10) 0.90075(18) -0.09785(18) Uani 0.0092(8) 8 1 d
Zn1b Zn 0.26772(9) -0.11206(18) -0.09930(18) Uani 0.0097(8) 8 1 d
Zn1c Zn 0.76826(10) 0.4175(2) -0.10322(19) Uani 0.0192(9) 8 1 d
Zn1d Zn 0.07377(12) 0.4607(2) 0.0978(2) Uani 0.0265(10) 8 1 d
Zn1e Zn 0.58550(10) 0.95029(18) 0.09931(18) Uani 0.0107(8) 8 1 d
Zn1f Zn 0.9357(3) 0.5911(5) 0.0924(5) Uiso 0.0158(12) 8 0.5 d
Zn2 Zn 0.08215(16) 0.75 -0.7497(3) Uani 0.0143(11) 4 1 d
Zn3a Zn 0.08096(14) 0.75 -0.0956(2) Uani 0.0086(10) 4 1 d
Zn3b Zn 0.58395(14) 0.25 -0.0950(2) Uani 0.0069(10) 4 1 d
Zn4a Zn 0.19616(11) 0.1076(2) -0.1661(2) Uani 0.0203(9) 8 1 d
Zn4b Zn 0.71444(11) 0.60273(19) -0.14701(18) Uani 0.0161(8) 8 1 d
Zn4c Zn 0.34367(15) 0.25 -0.1499(3) Uani 0.0142(12) 4 1 d
Zn4d Zn 0.84444(15) 0.75 -0.1677(2) Uani 0.0108(11) 4 1 d
Zn5a Zn 0.16175(16) 0.3881(3) 0.0552(3) Uani 0.0577(15) 8 1 d
Zn5b Zn 0.65249(10) 0.84786(19) -0.00450(19) Uani 0.0100(7) 8 1 d
Zn5c Zn 0.25605(11) 0.04822(18) -0.02647(20) Uani 0.0157(8) 8 1 d
Zn6a Zn 0.20789(10) -0.07465(19) -0.24824(18) Uani 0.0114(8) 8 1 d
Zn6b Zn 0.43170(11) 0.35234(19) -0.25015(18) Uani 0.0122(8) 8 1 d
Zn6c Zn 0.39251(10) 0.47219(20) 0.25300(19) Uani 0.0133(8) 8 1 d
Zn7a Zn 0.02940(11) -0.40763(19) -0.13922(18) Uani 0.0156(8) 8 1 d
Zn7b Zn 0.53094(10) 0.09516(18) -0.14203(17) Uani 0.0107(8) 8 1 d
Zn7c Zn 0.68647(14) 0.25 -0.1454(3) Uani 0.0116(11) 4 1 d
Zn7d Zn 0.18857(14) 0.75 -0.1427(3) Uani 0.0098(11) 4 1 d
Zn8a Zn -0.04715(11) 0.3520(2) -0.05235(18) Uani 0.0192(9) 8 1 d
Zn8b Zn 0.45007(10) 0.84760(18) -0.04948(17) Uani 0.0097(7) 8 1 d
Zn8c Zn 0.34523(14) -0.25 -0.0480(3) Uani 0.0095(11) 4 1 d
Zn8d Zn 0.85813(15) 0.25 -0.0553(3) Uani 0.0118(11) 4 1 d
Zn9a Zn -0.13108(10) 0.09957(19) -0.15891(17) Uani 0.0108(8) 8 1 d
Zn9b Zn 0.36914(10) 0.60871(18) -0.15682(16) Uani 0.0076(7) 8 1 d
Zn9c Zn 0.51318(13) -0.25 -0.1578(3) Uani 0.0086(11) 4 1 d
Zn9d Zn 0.02115(14) 0.25 -0.1571(2) Uani 0.0109(11) 4 1 d
Zn10a Zn 0.11408(10) -0.15341(17) -0.24890(18) Uani 0.0083(7) 8 1 d
Zn10b Zn 0.48190(14) 0.75 0.2502(2) Uani 0.0099(11) 4 1 d
Zn11 Zn 0.24999(16) 0.25 -0.2473(3) Uani 0.0128(10) 4 1 d
Zn12a Zn 0.5 0 0 Uani 0.0128(11) 4 1 d
Zn12b Zn 0.24298(15) 0.75 0.0176(3) Uani 0.0230(14) 4 1 d
Zn14 Zn 0.8684(5) 0.75 0.0878(8) Uiso 0.0158(12) 4 0.377(17) d
Znx1 Zn 0.9906(6) 0.5224(10) 0.0180(10) Uiso 0.0158(12) 8 0.184(6) d
Znx2 Zn 0.9624(4) 0.5605(7) 0.0646(7) Uiso 0.0158(12) 8 0.306(7) d
Znx3 Zn 0.9170(6) 0.6198(11) 0.1092(10) Uiso 0.0158(12) 8 0.212(9) d
Znx4 Zn 0.8796(4) 0.6586(10) 0.0876(7) Uiso 0.0158(12) 8 0.283(9) d
Znx5 Zn 0.8667(8) 0.705(2) 0.0828(13) Uiso 0.0158(12) 8 0.181(8) d
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ho -0.218 4.678 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
Zn 0.284 1.430 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
