#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003437.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
_journal_name_full    'Acta Crystallographica'
_journal_year         1995
_journal_volume    	C51
_journal_page_first    	792
_journal_page_last    	794
_publ_section_title    	
;
Orthorhombic MnAl~3~
;
_chemical_formula_sum    	'Mn3.01(6) Al9.99(6)'
_chemical_formula_weight    	434.83
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'
_symmetry_space_group_name_H-M    	'P n m a'
_cell_length_a    	14.883(3)
_cell_length_b    	12.447(4)
_cell_length_c    	12.560(3)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	90
_cell_volume    	2327(1)
_cell_formula_units_Z    	12
_exptl_crystal_density_diffrn    	3.724
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	8.5
_cell_measurement_theta_max    	19
_exptl_absorpt_coefficient_mu    	5.842
_cell_measurement_temperature    	293
_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    	?
_exptl_crystal_colour    	'silverish'
_chemical_compound_source    	?
_diffrn_measurement_device    	'CAD-4'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'analytical'
_exptl_absorpt_correction_T_min    	0.0227
_exptl_absorpt_correction_T_max    	0.0575
_diffrn_reflns_number    	4412
_reflns_number_total    	1142
_reflns_number_observed    	462
_reflns_observed_criterion    	F>3\s(F)
_diffrn_reflns_av_R_equivalents    	0.18
_diffrn_reflns_theta_max    	20
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	11
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	12
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	14
_diffrn_standards_number    	2
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	'2.7, 2.2'
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.045
_refine_ls_wR_factor_obs    	0.025
_refine_ls_goodness_of_fit_obs    	1.316
_refine_ls_number_reflns    	462
_refine_ls_number_parameters    	175
_refine_ls_hydrogen_treatment    	?
_refine_ls_weighting_scheme    	'1/\s^2^(F)'
_refine_ls_shift/esd_max    	0.0007
_refine_diff_density_max    	2.70
_refine_diff_density_min    	-3.51
_refine_ls_extinction_method    	'Zachariasen (1968)'
_refine_ls_extinction_coef    	'g = 0.005'
_atom_type_scat_source    	'IntTabIV'
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) 'Mn: 0.50(3), Al: 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) 'Mn: 0.40(3), Al: 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) 'Mn: 0.53(5), Al: 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) 'Mn: 0.64(4), Al: 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)