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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/2/10/68/2106855.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_2106855
loop_
_publ_author_name
'Catti, M.'
'Ferraris, G.'
_publ_section_title
;
 Hydrogen bonding in the crystalline state. Crystal structure of Ca H As
 O4 (H2 O)3
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              90
_journal_page_last               96
_journal_volume                  29
_journal_year                    1973
_chemical_formula_sum            'As Ca H7 O7'
_chemical_name_systematic        'Ca H As O4 (H2 O)3'
_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                   11.195
_cell_length_b                   10.713
_cell_length_c                   11.179
_cell_volume                     1340.720
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Catti_ACBCAR_1973_611.cif
_cod_data_source_block           H7As1Ca1O7
_cod_original_cell_volume        1340.72
_cod_original_formula_sum        'H7 As1 Ca1 O7'
_cod_database_code               2106855
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
O5 O-2 0.0738 0.6874 0.2565 1 0.0
O6 O-2 0.4133 0.4544 0.1398 1 0.0
O2 O-2 0.1452 0.1759 0.3591 1 0.0
O4 O-2 -0.0201 0.1812 0.5389 1 0.0
H4 H+1 0.5 0.465 0.165 1 0.0
H5 H+1 0.415 0.375 0.1 1 0.0
O1 O-2 0.1567 0.0018 0.5375 1 0.0
H7 H+1 0.155 0.345 0.335 1 0.0
H1 H+1 -0.08 0.12 0.5 1 0.0
As1 As+5 0.12857 0.15167 0.50577 1 0.0
H3 H+1 0 0.69 0.23 1 0.0
Ca1 Ca+2 0.25239 0.58418 0.20196 1 0.0
O3 O-2 0.2058 0.2482 0.5896 1 0.0
O7 O-2 0.1873 0.4312 0.3426 1 0.0
H6 H+1 0.23 0.44 0.41 1 0.0
H2 H+1 0.06 0.735 0.31 1 0.0
