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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/1/52/76/1527673.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_1527673
loop_
_publ_author_name
'Koskenlinna, M.'
'Valkonen, J.'
_publ_section_title
;
 The crystal structure of Pr H3 (Se O3)2 (Se2 O5), a compound with
 selenite and diselenite groups
;
_journal_name_full
'Acta Chemica Scandinavica, Series A: (28,1974-)'
_journal_page_first              457
_journal_page_last               460
_journal_volume                  31
_journal_year                    1977
_chemical_formula_sum            'H3 O11 Pr Se4'
_chemical_name_systematic        'Pr H3 (Se O3)2 (Se2 O5)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.68
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.933
_cell_length_b                   7.334
_cell_length_c                   10.811
_cell_volume                     1024.989
_citation_journal_id_ASTM        ACAPCT
_cod_data_source_file            Koskenlinna_ACAPCT_1977_780.cif
_cod_data_source_block           H3O11Pr1Se4
_cod_original_formula_sum        'H3 O11 Pr1 Se4'
_cod_database_code               1527673
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
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
O5 O-2 0.1546 0.0737 0.3982 1 0.0
O1 O-2 0.7671 0.0799 0.3593 1 0.0
Se1 Se+4 0.7413 0.0362 0.2115 1 0.0
O6 O-2 0.0589 0.0458 0.1879 1 0.0
O7 O-2 0.3333 0.234 0.0155 1 0.0
Pr1 Pr+3 0.3374 0.9539 0.4487 1 0.0
O8 O-2 0.6645 0.6247 0.2496 1 0.0
Se3 Se+4 0.709 0.5684 0.3922 1 0.0
O4 O-2 0.0366 0.6426 0.104 1 0.0
O9 O-2 0.3833 0.8875 0.0667 1 0.0
Se4 Se+4 0.4882 0.8067 0.1706 1 0.0
O11 O-2 0.487 0.608 0.098 1 0.0
O2 O-2 0.855 0.9104 0.1842 1 0.0
O10 O-2 0.4275 0.7609 0.3001 1 0.0
Se2 Se+4 0.0501 0.9731 0.3467 1 0.0
O3 O-2 0.2209 0.7229 0.3604 1 0.0
