#------------------------------------------------------------------------------
#$Date: 2017-07-07 09:32:03 +0200 (Fri 07 de Jul de 2017) $
#$Revision: 198532 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/24/2102498.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_2102498
loop_
_publ_author_name
'Cerný, Radovan'
'Renaudin, Guillaume'
'Favre-Nicolin, Vincent'
'Hlukhyy, Viktor'
'Pöttgen, Rainer'
_publ_section_title
;
 Mg₁₊ₓIr~1{-~x} (x = 0, 0.037 and 0.054), a
 binary intermetallic compound with a new orthorhombic structure type
 determined from powder and single-crystal X-ray diffraction
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              272
_journal_page_last               281
_journal_paper_doi               10.1107/S0108768104009346
_journal_volume                  60
_journal_year                    2004
_chemical_formula_structural     'Mg Ir'
_chemical_formula_sum            'Ir Mg'
_chemical_formula_weight         216.51
_chemical_name_systematic        'magnesium iridium'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            152
_cell_length_a                   18.46948(6)
_cell_length_b                   16.17450(5)
_cell_length_c                   16.82131(5)
_cell_measurement_reflns_used    3963
_cell_measurement_temperature    293
_cell_measurement_theta_max      41.890
_cell_measurement_theta_min      2.215
_cell_volume                     5025.11(3)
_computing_cell_refinement       'FullProf.2k (Rodríguez-Carvajal, 2002)'
_computing_data_reduction        FullProf.2k
_computing_publication_material
;
WinPLOTR, (Roisnel & Rodríguez-Carvajal, 1998),
Atoms, (Dowty, 1993)
;
_computing_structure_refinement  FullProf.2k
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  '2-axis goniometer'
_diffrn_radiation_monochromator  'channel-cut Si 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.50012
_exptl_absorpt_coefficient_mu    3.55
_exptl_crystal_density_diffrn    10.95
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     70
_refine_ls_number_reflns         3963
_refine_ls_number_restraints     0
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            av5006.cif
_cod_data_source_block           MgIr
_cod_depositor_comments
;
 Changing the Hall space group symbol from 'C m c a' to 'C m c e' in accordance
 to the new notation as described in the International Tables of Crystallography
 Volume A.

 Antanas Vaitkus,
 2017-07-07

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C M C A'
_cod_database_code               2102498
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x+1/2,y,-z+1/2
4 -x,-y+1/2,z+1/2
5 -x,-y,-z
6 -x+1/2,y+1/2,z
7 x+1/2,-y,z+1/2
8 x,y+1/2,-z+1/2
9 x+1/2,y+1/2,z
10 x,-y,-z
11 -x,y+1/2,-z+1/2
12 -x+1/2,-y,z+1/2
13 -x+1/2,-y+1/2,-z
14 -x,y,z
15 x,-y+1/2,z+1/2
16 x+1/2,y,-z+1/2
loop_
_atom_site_label
_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_type_symbol
Ir1 0.06679(11) 0.11580(12) 0.41605(12) 0.01646(7) Uiso 1.00000 IR
Ir2 0.06885(11) 0.39256(13) 0.41144(13) 0.01646(7) Uiso 1.00000 IR
Ir3 0.07161(9) 0.19842(10) 0.16277(14) 0.01646(7) Uiso 1.00000 IR
Ir4 0.13722(11) 0.15639(13) 0.04111(11) 0.01646(7) Uiso 1.00000 IR
Ir5 0.13842(11) 0.15641(13) 0.28575(11) 0.01646(7) Uiso 1.00000 IR
Ir6 0.36484(9) 0.25075(17) 0.08809(11) 0.01646(7) Uiso 1.00000 IR
Ir7 0.00000 0.33637(16) 0.17102(18) 0.01646(7) Uiso 1.00000 IR
Ir8 0.00000 0.43289(17) 0.28126(16) 0.01646(7) Uiso 1.00000 IR
Ir9 0.25000 0.0786(2) 0.25000 0.01646(7) Uiso 1.00000 IR
Ir10 0.25000 0.42625(18) 0.25000 0.01646(7) Uiso 1.00000 IR
Ir11 0.13616(15) 0.00000 0.00000 0.01646(7) Uiso 1.00000 IR
Ir12 0.37442(16) 0.00000 0.00000 0.01646(7) Uiso 1.00000 IR
Ir13 0.25000 0.25000 0.00000 0.01646(7) Uiso 1.00000 IR
Mg1 0.1228(8) 0.3301(9) 0.0621(8) 0.0075(9) Uiso 1.00000 MG
Mg2 0.1375(8) 0.0278(7) 0.1609(10) 0.0075(9) Uiso 1.00000 MG
Mg3 0.1352(7) 0.3375(9) 0.2721(8) 0.0075(9) Uiso 1.00000 MG
Mg4 0.1235(7) 0.4779(8) 0.1736(9) 0.0075(9) Uiso 1.00000 MG
Mg5 0.2230(6) 0.2243(7) 0.1678(8) 0.0075(9) Uiso 1.00000 MG
Mg6 0.2750(8) 0.0874(10) 0.0738(8) 0.0075(9) Uiso 1.00000 MG
Mg7 0.2658(7) 0.3949(9) 0.0980(8) 0.0075(9) Uiso 1.00000 MG
Mg8 0.00000 0.0650(13) 0.0704(13) 0.0075(9) Uiso 1.00000 MG
Mg9 0.00000 0.0863(13) 0.2650(13) 0.0075(9) Uiso 1.00000 MG
Mg10 0.00000 0.2415(13) 1.0037(12) 0.0075(9) Uiso 1.00000 MG
Mg11 0.00000 0.2526(14) 0.3277(12) 0.0075(9) Uiso 1.00000 MG
Mg12 0.00000 0.4505(13) 0.0612(13) 0.0075(9) Uiso 1.00000 MG
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
ir -1.21600 5.42700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
mg 0.02300 0.02200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
