#------------------------------------------------------------------------------
#$Date: 2016-04-11 23:17:53 +0200 (lun 11 de abr de 2016) $
#$Revision: 182016 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/30/1543080.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_1543080
loop_
_publ_author_name
'Kirkham, Melanie J.'
'dos Santos, Antonio M.'
'Rawn, Claudia J.'
'Lara-Curzio, Edgar'
'Sharp, Jeff W.'
'Thompson, Alan J.'
_publ_contact_author_address
'Oak Ridge National Laboratory, Oak Ridge, TN  37831 USA		'
_publ_contact_author_email       kirkhammj@ornl.gov
_publ_contact_author_name        'Melanie J. Kirkham'
_publ_section_title
;
 Abinitio determination of crystal structures of the thermoelectric
 material MgAgSb
;
_journal_coden_Cambridge         640
_journal_issue                   14
_journal_name_full               'Physical Review B'
_journal_page_first              144120
_journal_paper_doi               10.1103/PhysRevB.85.144120
_journal_volume                  85
_journal_year                    2012
_chemical_formula_sum            'Ag2 Mg2 Sb2'
_chemical_formula_weight         253.935
_space_group_IT_number           129
_symmetry_Int_Tables_number      129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_audit_creation_date             '12/9/2011 5:19:28 PM'
_audit_creation_method           'Generated by HighScore Plus 3.0.4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.41991(8)
_cell_length_b                   4.41991(8)
_cell_length_c                   6.8896(2)
_cell_volume                     134.593(5)
_refine_ls_R_factor_all          0.03878414
_cod_data_source_file            mid-T_330C_final_v5_encifed.CIF
_cod_data_source_block           mid-T_phase
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Sb2.00 Ag2.00 Mg2.00'
_cod_database_code               1543080
loop_
_symmetry_equiv_pos_as_xyz
'X, Y, Z'
'-Y+1/2, X, Z'
'-X+1/2, -Y+1/2, Z'
'Y, -X+1/2, Z'
'X+1/2, -Y, -Z'
'-X, Y+1/2, -Z'
'Y+1/2, X+1/2, -Z'
'-Y, -X, -Z'
'-X, -Y, -Z'
'Y+1/2, -X, -Z'
'X+1/2, Y+1/2, -Z'
'-Y, X+1/2, -Z'
'-X+1/2, Y, Z'
'X, -Y+1/2, Z'
'-Y+1/2, -X+1/2, Z'
'Y, X, Z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sb1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Ag2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Mg3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
Sb1 Sb 0.250000 0.250000 0.7292(4) 0.000000 Uiso 1.000000 2 c d
Ag2 Ag 0.750000 0.250000 0.000000 0.000000 Uiso 1.000000 2 a d
Mg3 Mg 0.250000 0.250000 0.333(1) 0.000000 Uiso 1.000000 2 c d
