#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/65/7036573.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_7036573
loop_
_publ_author_name
'Sanchez, D.'
'Alonso, J.A.'
'Martinez-Lope, M.J.'
_publ_section_title
;
 Neutron-diffraction study of the Jahn-Teller transition in Pr Mn O3
;
_journal_name_full
'Journal of the Chemical Society. Dalton Transactions'
_journal_page_first              4422
_journal_page_last               4425
_journal_volume                  2002
_journal_year                    2002
_chemical_formula_sum            'Mn O3 Pr'
_chemical_name_systematic        'Pr (Mn O3)'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4492
_cell_length_b                   5.813
_cell_length_c                   7.5856
_cell_volume                     240.283
_citation_journal_id_ASTM        JCSDAA
_cod_data_source_file            Sanchez_JCSDAA_2002_1956.cif
_cod_data_source_block           Mn1O3Pr1
_cod_original_sg_symbol_Hall     '-P 2ac 2n (z,x,y)'
_cod_original_formula_sum        'Mn1 O3 Pr1'
_cod_database_code               7036573
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x,-y,z+1/2
-x,-y,-z
-x-1/2,y-1/2,z
x-1/2,-y-1/2,z-1/2
x,y,-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
O2 O-2 0.7151 0.3174 0.043 1 0.0
O1 O-2 0.0834 0.482 0.25 1 0.0
Pr1 Pr+3 0.991 0.0639 0.25 1 0.0
Mn1 Mn+3 0.5 0 0 1 0.0
