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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/2/10/68/2106897.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2106897
loop_
_publ_author_name
'Delage, C.'
'Goursolle, M.'
'Carpy, A.'
_publ_section_title
;
 Structure du Diseleniate(IV) de Calcium
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1278
_journal_page_last               1280
_journal_volume                  38
_journal_year                    1982
_chemical_formula_sum            'Ca O5 Se2'
_chemical_name_systematic        'Ca Se2 O5'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.492
_cell_length_b                   14.521
_cell_length_c                   10.17
_cell_volume                     958.729
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Delage_ACBCAR_1982_1716.cif
_cod_data_source_block           Ca1O5Se2
_cod_original_cell_volume        958.7293
_cod_original_formula_sum        'Ca1 O5 Se2'
_cod_database_code               2106897
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,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
O3 O-2 0.2395 0.1347 0.2719 1 0.0
O2 O-2 0.0904 -0.0206 0.1762 1 0.0
O5 O-2 0.2495 0.319 0.3071 1 0.0
O1 O-2 0.3715 0.0648 0.0552 1 0.0
Se1 Se+4 0.142 0.0851 0.122 1 0.0
Se2 Se+4 0.1107 0.2292 0.3634 1 0.0
O4 O-2 0.2128 0.2061 0.5074 1 0.0
Ca1 Ca+2 0.4421 -0.0926 0.1406 1 0.0
