#------------------------------------------------------------------------------
#$Date: 2022-11-24 11:24:44 +0200 (Thu, 24 Nov 2022) $
#$Revision: 279539 $
#$URL: file:///home/coder/svn-repositories/cod/cif/6/00/00/6000077.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_6000077
loop_
_publ_author_name
'Trommer, J.'
'Schneider, M.'
'Worzala, H.'
'Fitch, A. N.'
_publ_section_title
;
 Structure determination of CaH₂P₂O₇ from in situ powder diffraction data
;
_journal_paper_doi               10.4028/www.scientific.net/MSF.321-324.374
_journal_name_full               'Materials Science Forum'
_journal_page_first              374
_journal_page_last               379
_journal_volume                  321-324
_journal_year                    2000
_chemical_formula_sum            'Ca H2 O7 P2'
_cell_formula_units_Z            4
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 101.2392(7)
_cell_angle_gamma                90.000
_cell_length_a                   7.3276(1)
_cell_length_b                   8.1282(1)
_cell_length_c                   9.7632(1)
_cell_volume                     570.35
_exptl_absorpt_coefficient_mu    0.69
_pd_proc_ls_prof_wR_factor 	 0.090 # Rwp
_pd_proc_ls_prof_wR_expected 	 0.061 # Rexp
_refine_ls_R_I_factor 	         0.065 # RI
_cod_database_code               6000077
_cod_struct_determination_method 'powder diffraction'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Ca    0         0         0         0.36(6)
P     0.1643(4) 0.3836(3) 0.1899(3) 0.75(6)
O(1) -0.2444(7) 0.0177(8) 0.1221(5) 0.9(1)
O(2)  0.3062(8) 0.3261(6) 0.3248(6) 0.8(2)
O(3)  0.0900(8) 0.2385(7) 0.1027(5) 1.0(1)
O(4)  0         0.4750(9) 0.25      0.8(2)
H     0.284(9)  0.226(9)  0.355(8)  1
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Saulius Gra\<zulis' 2022-11-24
;Adding coordinates and cell parameter e.s.u. from the original
publication.

Adding symmetry operators, Hall symbol and the ITC spacegroup number
by intepreting the originaly reported space group 'C2/c' as having the
standard setting.

Adding Rwp, Rexp (background excluded), RI and mu values from the paper.
;
