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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/36/1533660.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_1533660
loop_
_publ_author_name
'Han Duk-Kyun'
'Kim Sang-Hwan'
'Kwon Young-Uk'
'Lee Jeong-Soo'
'Kim Sung-Hyun'
'Hong Kun-Pyo'
_publ_section_title
;
 Crystal structure and magnetism of layered Ln2 Ca2 Mn Ni O8 (Ln = Pr, Nd,
 Sm and Gd) compounds
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1078
_journal_page_last               1086
_journal_volume                  177
_journal_year                    2004
_chemical_formula_sum            'Ca2 Mn Ni O8 Pr2'
_chemical_name_systematic        'Pr2 Ca2 (Mn Ni O8)'
_space_group_IT_number           56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3625
_cell_length_b                   5.3663
_cell_length_c                   12.0857
_cell_volume                     347.788
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            HanDuk-Kyun_JSSCBI_2004_1617.cif
_cod_data_source_block           Ca2Mn1Ni1O8Pr2
_cod_original_cell_volume        347.7876
_cod_original_formula_sum        'Ca2 Mn1 Ni1 O8 Pr2'
_cod_database_code               1533660
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y+1/2,z
x+1/2,-y,-z+1/2
-x,y+1/2,-z+1/2
-x,-y,-z
x-1/2,y-1/2,-z
-x-1/2,y,z-1/2
x,-y-1/2,z-1/2
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
O3 O-2 -0.003 0.0257 0.1735 1 0.0
Mn1 Mn+4 0 0 0 0.5 0.0
Ca1 Ca+2 0.0017 -0.0005 0.35871 0.5 0.0
O2 O-2 0.25 0.25 0.0131 1 0.0
O1 O-2 0.25 0.75 0 1 0.0
Pr1 Pr+3 0.0017 -0.0005 0.35871 0.5 0.0
Ni1 Ni+2 0 0 0 0.5 0.0
