#------------------------------------------------------------------------------
#$Date: 2015-07-13 06:25:06 +0200 (lun 13 de jul de 2015) $
#$Revision: 150017 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/64/2106446.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_2106446
loop_
_publ_author_name
'Sudarsanan, K.'
'Wilson, A.J.C.'
'Young, R.A.'
_publ_section_title
;
 The structures of some cadmium 'apatites' Cd5 (M O4)3 X. I. Determination
 of the structures of Cd5 (V O4)3 I , Cd5 (P O4)3 Br , Cd5 (As O4)3 Br and
 Cd5 (V O4)3 Br
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              3136
_journal_page_last               3142
_journal_volume                  33
_journal_year                    1977
_chemical_formula_sum            'Cd4.64 I1.39 O12 V3'
_chemical_name_systematic        'Cd4.64 (V O4)3 I1.39'
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.307
_cell_length_b                   10.307
_cell_length_c                   6.496
_cell_volume                     597.642
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Sudarsanan_ACBCAR_1977_702.cif
_cod_data_source_block           Cd4.64I1.39O12V3
_cod_original_cell_volume        597.6422
_cod_database_code               2106446
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-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
I3 I-1 0 0 0.15 0.1602 0.0
V1 V+5 0.4113 0.385 0.25 1 0.0
O3 O-2 0.343 0.2697 0.0413 1 0.0
I2 I-1 0 0 0.2 0.2364 0.0
O1 O-2 0.3652 0.5223 0.25 1 0.0
I4 I-1 0 0 0.1 0.1524 0.0
I5 I-1 0 0 0.05 0.0984 0.0
Cd1 Cd+2 0.3333 0.6667 0.0037 0.9699 0.0
I1 I-1 0 0 0.25 0.09 0.0
I6 I-1 0 0 0 0.003 0.0
O2 O-2 0.6076 0.4598 0.25 1 0.0
Cd2 Cd+2 -0.0436 0.2458 0.25 0.8994 0.0
