#------------------------------------------------------------------------------
#$Date: 2018-07-01 17:06:00 +0200 (dom 01 de jul de 2018) $
#$Revision: 208743 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/06/2300622.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_2300622
loop_
_publ_author_name
'Lin, Chunqing'
'Yan, Haile'
'Zhang, Yudong'
'Esling, Claude'
'Zhao, Xiang'
'Zuo, Liang'
_publ_section_title
;
 Crystal structure of modulated martensite and crystallographic
 correlations between martensite variants of Ni₅₀Mn₃₈Sn₁₂ alloy
;
_journal_coeditor_code           NB5178SUP1
_journal_issue                   4
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1276
_journal_page_last               1283
_journal_paper_doi               10.1107/S1600576716010372
_journal_volume                  49
_journal_year                    2016
_chemical_formula_structural     'Ni2 Mn1.52 Sn0.48'
_chemical_formula_sum            'Mn1.52 Ni2 Sn0.48'
_chemical_name_systematic        ' ?'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           51
_space_group_name_Hall           '-P 2a 2a'
_space_group_name_H-M_alt        'P m m a'
_symmetry_space_group_name_Hall  '-P 2a 2a'
_symmetry_space_group_name_H-M   'P m m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.6068
_cell_length_b                   5.6226
_cell_length_c                   4.3728
_cell_measurement_temperature    293
_cell_volume                     211.611
_diffrn_ambient_temperature      293
_diffrn_radiation_monochromator  'Graphite monochromater'
_diffrn_radiation_type           'Rigaku SmartLab'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   '9 KW rotating anode'
_diffrn_source_target            Cu
_pd_char_colour                  black
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        120
_pd_meas_2theta_range_min        20
_pd_meas_number_of_points        5001
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        120
_pd_proc_2theta_range_min        20
_pd_proc_ls_background_function  '18 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1156
_pd_proc_ls_prof_wR_expected     0.0437
_pd_proc_ls_prof_wR_factor       0.1572
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   3.59
_refine_ls_number_constraints    0
_refine_ls_number_parameters     35
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0735
_refine_ls_shift/su_max          2.7093
_refine_ls_shift/su_mean         0.3069
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            nb5178sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Correcting the _atom_site_Wyckoff_symbol data item values by recording the
 incorrectly placed site symmetry multiplicity values using a
 separate _atom_site_site_symmetry_multiplicity data item.

 Antanas Vaitkus,
 2018-07-02

 Adding full bibliography for 2300622.cif.
;
_cod_original_cell_volume        211.61
_cod_database_code               2300622
_cod_database_fobs_code          2300622
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z
3 -x,y,-z
4 x+1/2,-y,-z
5 -x,-y,-z
6 x+1/2,y,-z
7 x,-y,z
8 -x+1/2,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_type_symbol
Ni1 0 .2564 .5 1 0.0005 Uiso 4 h Ni
Ni2 .25 .7534 .0872 1 0.0006 Uiso 4 k Ni
Mn1 0 0 0 1 0.0002 Uiso 2 a Mn
Mn2 .25 .5 .5853 1 0.0005 Uiso 2 f Mn
Sn1 0 .5 0 .48 0.0006 Uiso 2 b Sn
Sn2 .25 0 .5742 .48 0.0001 Uiso 2 e Sn
Mn3 0 .5 0 .52 0.0006 Uiso 2 b Mn
Mn4 .25 0 .5742 .52 0.0001 Uiso 2 e Mn
loop_
_audit_conform_dict_name
_audit_conform_dict_location
cif_core.dic ftp://ftp.iucr.org/pub/cif_core.dic
cif_pd.dic ftp://ftp.iucr.org/pub/cif_pd.dic
