#------------------------------------------------------------------------------
#$Date: 2021-06-29 11:06:45 +0200 (mar 29 de jun de 2021) $
#$Revision: 266770 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/37/1563766.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_1563766
loop_
_publ_author_name
'Braga, M.H.'
'Ferreira, J.J.A.'
'Siewenie, J.'
'Proffen, Th.'
'Vogel, S.C.'
'Daemen, L.L.'
_publ_section_title
;
 Neutron powder diffraction and first-principles computational studies of
 CuLixMg2−x (x≅0.08), CuMg2, and Cu2Mg
;
_journal_issue                   1
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              10
_journal_page_last               19
_journal_paper_doi               10.1016/j.jssc.2009.09.010
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'Cu Li0.08 Mg1.93'
_chemical_formula_weight         110.96
_space_group_IT_number           180
_space_group_name_Hall           'P 62 2 (0 0 4)'
_space_group_name_H-M_alt        'P 62 2 2'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 62 2 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   5.2495(5)
_cell_length_b                   5.2495
_cell_length_c                   13.6208(12)
_cell_volume                     325.06(4)
_computing_structure_refinement  GSAS
_pd_proc_ls_prof_R_factor        0.0129
_pd_proc_ls_prof_wR_factor       0.0193
_refine_ls_goodness_of_fit_all   1.92
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            JSSC-2010-183-10.cif
_cod_data_source_block           NPDF_300K_CULIMG
_cod_original_cell_volume        325.06(8)
_cod_database_code               1563766
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 x-y,+x,+z+1/3
3 -y,x-y,+z+2/3
4 -x,-y,+z
5 y-x,-x,+z+1/3
6 +y,y-x,+z+2/3
7 x-y,-y,-z
8 +x,x-y,-z+1/3
9 +y,+x,-z+2/3
10 y-x,+y,-z
11 -x,y-x,-z+1/3
12 -y,-x,-z+2/3
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu CU1 0.0 0.0 0.5 1.0 Uiso 0.0126(4) 3
Cu CU2 0.5 0.0 0.5 1.0 Uiso 0.0109(4) 3
Mg MG1 0.5 0.0 0.11228(19) 0.927(8) Uiso 0.0115(7) 6
Mg MG2 0.1669(6) 0.3339(11) 0.0 1.0 Uiso 0.0166(6) 6
Li LI5 0.5 0.0 0.11228(19) 0.083(8) Uiso 0.0115(7) 6
loop_
_atom_type_symbol
_atom_type_number_in_cell
Cu 6.0
Mg 11.562
Li 0.497
