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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/2/10/67/2106709.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_2106709
loop_
_publ_author_name
'Mandel, N.S.'
_publ_section_title
;
 The crystal structure of calcium pyrophosphate dihydrate
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1730
_journal_page_last               1734
_journal_volume                  31
_journal_year                    1975
_chemical_formula_sum            'Ca2 H4 O9 P2'
_chemical_name_systematic        'Ca2 P2 O7 (H2 O)2'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.96
_cell_angle_beta                 72.73
_cell_angle_gamma                95.01
_cell_formula_units_Z            2
_cell_length_a                   7.365
_cell_length_b                   8.287
_cell_length_c                   6.691
_cell_volume                     379.938
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Mandel_ACBCAR_1975_38.cif
_cod_data_source_block           H4Ca2O9P2
_cod_original_cell_volume        379.9376
_cod_original_formula_sum        'H4 Ca2 O9 P2'
_cod_database_code               2106709
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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
H4 H+1 0.4121 0.1234 0.3245 1 0.0
O5 O-2 0.5039 0.3204 0.1791 1 0.0
O1 O-2 0.0168 0.0085 0.2516 1 0.0
O8 O-2 0.5031 0.7433 0.2533 1 0.0
O9 O-2 0.3334 0.0652 0.3995 1 0.0
O4 O-2 0.7825 0.1956 0.2232 1 0.0
O6 O-2 0.7426 0.5007 0.3393 1 0.0
Ca1 Ca+2 0.2485 0.5056 0.31 1 0.0
O3 O-2 0.1346 0.2632 0.0981 1 0.0
O2 O-2 0.9849 0.2984 0.479 1 0.0
O7 O-2 0.8288 0.3713 -0.0566 1 0.0
Ca2 Ca+2 0.8645 0.7566 0.2603 1 0.0
P1 P+5 0.9893 0.1873 0.2601 1 0.0
H3 H+1 0.2526 0.0315 0.3501 1 0.0
H2 H+1 0.4719 0.8352 0.3099 1 0.0
P2 P+5 0.7124 0.3559 0.1667 1 0.0
H1 H+1 0.5223 0.744 0.1141 1 0.0
