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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/1/52/55/1525570.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_1525570
loop_
_publ_author_name
'Alonso, J.A.'
'Martinez-Lope, M.J.'
'Casais, M.T.'
'Garcia-Munoz, J.L.'
'Fernandez-Diaz, M.T.'
_publ_section_title
;
 Room-temperature monoclinic distortion due to charge disproportionation
 in R Ni O3 perovskites with small rare-earth cations (R = Ho, Y, Er, Tm,
 Yb and Lu): a neutron diffraction study
;
_journal_name_full
'Physical Review, Serie 3. B - Condensed Matter (18,1978-)'
_journal_page_first              1756
_journal_page_last               1763
_journal_volume                  61
_journal_year                    2000
_chemical_formula_sum            'Ni O3 Tm'
_chemical_name_systematic        'Tm (Ni O3)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.115
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1453
_cell_length_b                   5.5038
_cell_length_c                   7.375
_cell_volume                     208.850
_citation_journal_id_ASTM        PRBMDO
_cod_data_source_file            Alonso_PRBMDO_2000_462.cif
_cod_data_source_block           Ni1O3Tm1
_cod_original_cell_volume        208.85
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_original_formula_sum        'Ni1 O3 Tm1'
_cod_database_code               1525570
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x-1/2,-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
Tm1 Tm+3 0.9797 0.0754 0.2503 1 0.0
Ni1 Ni+3 0.5 0 0 1 0.0
Ni2 Ni+3 0.5 0 0.5 1 0.0
O1 O-2 0.1046 0.4666 0.2448 1 0.0
O3 O-2 0.1833 0.202 0.9455 1 0.0
O2 O-2 0.6996 0.3106 0.0505 1 0.0
