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#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/70/1527079.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_1527079
loop_
_publ_author_name
'Anderson, J.B.'
'Kostiner, E.'
'Ruszala, F.A.'
_publ_section_title
;
 The crystal structure of Ca3 Cu3 (P O4)4
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              29
_journal_page_last               34
_journal_volume                  39
_journal_year                    1981
_chemical_formula_sum            'Ca3 Cu3 O16 P4'
_chemical_name_systematic        'Ca3 Cu3 (P O4)4'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 124.08
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.619
_cell_length_b                   4.8995
_cell_length_c                   8.917
_cell_volume                     637.553
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Anderson_JSSCBI_1981_1501.cif
_cod_data_source_block           Ca3Cu3O16P4
_cod_original_sg_symbol_Hall     '-P 2ybc (z,y,-x)'
_cod_database_code               1527079
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
-x,-y,-z
x-1/2,-y-1/2,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
Ca2 Ca+2 0.2645 0.4621 0.7244 1 0.0
O7 O-2 0.3571 0.1733 0.2458 1 0.0
O8 O-2 0.7399 -0.038 0.1529 1 0.0
O6 O-2 0.8543 -0.0725 0.066 1 0.0
P2 P+5 0.8406 0.0148 0.2158 1 0.0
O2 O-2 0.0087 0.5496 0.2531 1 0.0
Ca1 Ca+2 0.5 0 0.5 1 0.0
O1 O-2 0.6799 -0.0946 0.4234 1 0.0
O4 O-2 0.5824 -0.1926 0.0935 1 0.0
O3 O-2 0.6001 0.2883 0.1993 1 0.0
O5 O-2 0.8983 -0.1449 0.3888 1 0.0
Cu2 Cu+2 0.1199 0.4754 0.9431 1 0.0
P1 P+5 0.5939 -0.0083 0.2498 1 0.0
Cu1 Cu+2 0 0 0 1 0.0
