#------------------------------------------------------------------------------
#$Date: 2017-09-13 02:36:10 +0200 (Wed 13 de Sep de 2017) $
#$Revision: 200796 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/34/2003437.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_2003437
loop_
_publ_author_name
'Pavlyuk, Volodymyr V.'
'Yanson, Tamara I.'
'Bodak, Oksana I.'
'Černý, Radovan'
'Gladyshevskii, Roman E.'
'Yvon, Klaus'
'Stepien-Damm, Julia'
_publ_section_title
;
 Structure Refinement of Orthorhombic MnAl₃
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              792
_journal_page_last               794
_journal_paper_doi               10.1107/s0108270194012965
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        ?
_chemical_formula_sum            'Al10 Mn3'
_chemical_formula_weight         434.83
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   14.883(3)
_cell_length_b                   12.447(4)
_cell_length_c                   12.560(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      19
_cell_measurement_theta_min      8.5
_cell_volume                     2327(1)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.18
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4412
_diffrn_reflns_theta_max         20
_diffrn_standards_decay_%        '2.7, 2.2'
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.842
_exptl_absorpt_correction_T_max  0.0575
_exptl_absorpt_correction_T_min  0.0227
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            silverish
_exptl_crystal_density_diffrn    3.724
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.049
_exptl_crystal_size_mid          0.013
_exptl_crystal_size_min          0.009
_exptl_crystal_size_rad          ?
_refine_diff_density_max         2.70
_refine_diff_density_min         -3.51
_refine_ls_extinction_coef       'g = 0.005'
_refine_ls_extinction_method     'Zachariasen (1968)'
_refine_ls_goodness_of_fit_obs   1.316
_refine_ls_hydrogen_treatment    ?
_refine_ls_number_parameters     175
_refine_ls_number_reflns         462
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.025
_reflns_number_observed          462
_reflns_number_total             1142
_reflns_observed_criterion       F>3\s(F)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'Mn3 Al10'
_cod_database_code               2003437
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,1/2-z
x,1/2-y,z
1/2-x,1/2+y,1/2+z
-x,-y,-z
1/2-x,-y,1/2+z
-x,1/2+y,-z
1/2+x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mn(1) 0.50(3) 8d .1281(3) .0628(7) .1592(8) .009(2)
Al(1') 0.50(3) 8d .1281(3) .0628(7) .1592(8) .009(2)
Mn(2) 1 8d .1798(4) .5575(5) .3466(7) .009(1)
Mn(3) 0.40(3) 8d .3167(6) .061(1) .4607(8) .008(3)
Al(3') 0.60(3) 8d .3167(6) .061(1) .4607(8) .008(3)
Mn(4) 1 4c .052(1) .25 .453(1) .013(4)
Mn(5) 0.53(5) 4c .058(1) .25 .242(1) .005(5)
Al(5') 0.47(5) 4c .058(1) .25 .242(1) .005(5)
Mn(6) 1 4c .2249(8) .25 .5236(7) .006(4)
Mn(7) 1 4c .2348(7) .25 .1749(9) .008(4)
Mn(8) 0.64(4) 4c .3343(6) .25 .346(1) .006(3)
Al(8') 0.36(4) 4c .3343(6) .25 .346(1) .006(3)
Mn(9) 1 4c .5417(6) .25 .647(1) .007(3)
Al(1) 1 8d .0162(5) .066(1) .350(1) .005(2)
Al(2) 1 8d .051(1) .626(1) .460(1) .005(2)
Al(3) 1 8d .050(1) .622(1) .240(1) .019(4)
Al(4) 1 8d .1299(6) .065(1) .535(1) .011(3)
Al(5) 1 8d .180(1) .1475(7) .350(1) .012(3)
Al(6) 1 8d .2264(9) .6221(9) .162(1) .010(4)
Al(7) 1 8d .265(1) .124(1) .026(1) .013(5)
Al(8) 1 8d .3097(7) .066(1) .2298(8) .010(3)
Al(9) 1 8d .3371(7) .6224(7) .337(1) .018(4)
Al(10) 1 8d .4587(7) .1081(9) .349(1) .012(4)
Al(11) 1 8d .5193(8) .079(1) .549(1) .013(4)
Al(12) 1 4c .094(1) .25 .659(1) .006(5)
Al(13) 1 4c .105(1) .25 .039(2) .026(7)
Al(14) 1 4c .318(1) .25 .845(2) .011(4)
Al(15) 1 4c .399(1) .25 .540(1) .011(6)
Al(16) 1 4c .403(1) .25 .148(2) .016(5)
