#------------------------------------------------------------------------------
#$Date: 2016-01-03 14:30:18 +0200 (Sun, 03 Jan 2016) $
#$Revision: 173426 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/44/8104400.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_8104400
loop_
_publ_author_name
'Stachel, D.'
'Paulus, H.'
'Svoboda, I.'
'Fuess, H.'
_publ_section_title
;
 Crystal structure of calcium ultraphosphate
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              117
_journal_page_last               118
_journal_volume                  202
_journal_year                    1992
_chemical_formula_sum            'Ca2 O17 P6'
_chemical_name_systematic        'Ca2 (P6 O17)'
_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                 111.12
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.753
_cell_length_b                   18.265
_cell_length_c                   7.625
_cell_volume                     747.404
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Stachel_ZEKRDZ_1992_1495.cif
_cod_data_source_block           Ca2O17P6
_cod_original_cell_volume        747.4039
_cod_database_code               8104400
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
O1 O-2 -0.2004 0.31296 0.24818 1 0.0
P2 P+5 -0.51681 0.47023 0.30613 1 0.0
Ca1 Ca+2 0.09338 0.42685 0.85502 1 0.0
O9 O-2 -0.2932 0.50164 0.31489 0.2 0.0
O2 O-2 -0.51041 0.38366 0.34649 1 0.0
O8 O-2 0.2956 0.51191 0.74435 0.8 0.0
O7 O-2 0.23145 0.48641 1.16693 1 0.0
O3 O-2 -0.06628 0.3627 0.57465 1 0.0
P1 P+5 -0.31589 0.32049 0.02212 1 0.0
O5 O-2 0.45367 0.36333 0.96544 1 0.0
O4 O-2 -0.39847 0.23678 -0.03404 1 0.0
O10 O-2 -0.55331 0.49212 0.5022 0.5 0.0
O6 O-2 -0.10948 0.33941 0.96031 1 0.0
P3 P+5 -0.27503 0.33268 0.41915 1 0.0
