#------------------------------------------------------------------------------
#$Date: 2019-07-05 05:45:55 +0200 (vie 05 de jul de 2019) $
#$Revision: 216772 $
#$URL: svn://www.crystallography.net/cod/cif/1/55/19/1551940.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_1551940
loop_
_publ_author_name
'Zhou, J.-S.'
'Marshall, L. G.'
'Goodenough, J. B.'
_publ_section_title
;
 Mass enhancement versus Stoner enhancement in strongly correlated
 metallic perovskites: LaNiO3 and LaCuO3
;
_journal_issue                   24
_journal_name_full               'Physical Review B'
_journal_page_first              245138
_journal_paper_doi               10.1103/PhysRevB.89.245138
_journal_volume                  89
_journal_year                    2014
_chemical_formula_structural     'La Cu O3'
_chemical_formula_sum            'Cu La O3'
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.49944
_cell_length_b                   5.49944
_cell_length_c                   13.21720
_cell_volume                     346.184
_cod_data_source_file            LaCuO3-R3c.cif
_cod_data_source_block           VESTA_phase_1
_cod_depositor_comments
;Fixed chemical formula.

 Fixed atom types

 Correct Biso values, edit spacing in title.
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               1551940
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-y, x-y, z'
'y, -x+y, -z'
'-x+y, -x, z'
'x-y, x, -z'
'y, x, -z+1/2'
'-y, -x, z+1/2'
'x-y, -y, -z+1/2'
'-x+y, y, z+1/2'
'-x, -x+y, -z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-x+2/3, -y+1/3, -z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-y+2/3, -x+1/3, z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-x+1/3, -y+2/3, -z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'y+1/3, x+2/3, -z+1/6'
'-y+1/3, -x+2/3, z+1/6'
'x-y+1/3, -y+2/3, -z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'-x+1/3, -x+y+2/3, -z+1/6'
'x+1/3, x-y+2/3, z+1/6'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
La 1.0 0.000000 0.000000 0.250000 Biso 0.79 La
Cu 1.0 0.000000 0.000000 0.000000 Biso 0.59 Cu
O 1.0 0.540300 0.000000 0.250000 Biso 1.5 O
