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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/10/7221066.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_7221066
loop_
_publ_author_name
'Maguire, E.T.'
'Coats, A.M.'
'Skakle, J.M.S.'
'West, A.R.'
_publ_section_title
;
 Stoichiometry and defect structure of 'Nd Mn O3'
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1337
_journal_page_last               1346
_journal_volume                  9
_journal_year                    1999
_chemical_formula_sum            'Mn Nd0.984 O2.915'
_chemical_name_systematic        'Nd0.984 Mn O2.915'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.78808
_cell_length_b                   7.5564
_cell_length_c                   5.41013
_cell_volume                     236.623
_citation_journal_id_ASTM        JMACEP
_cod_data_source_file            Maguire_JMACEP_1999_127.cif
_cod_data_source_block           Mn1Nd0.984O2.915
_cod_original_cell_volume        236.6231
_cod_original_formula_sum        'Mn1 Nd0.984 O2.915'
_cod_database_code               7221066
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Mn1 Mn+2 0.5 0 0 1 0.0
O2 O-2 0.6824 0.0444 0.288 0.971 0.0
Nd1 Nd+3 -0.0667 0.25 0.0123 0.984 0.0
O1 O-2 0.0219 0.25 0.5876 0.973 0.0
