#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/05/9000546.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9000546
loop_
_publ_author_name
'Mellini, M.'
'Merlino, S.'
_publ_section_title
;
 Hellandite: a new type of silicoborate chain
;
_journal_name_full               'American Mineralogist'
_journal_page_first              89
_journal_page_last               99
_journal_volume                  62
_journal_year                    1977
_chemical_formula_sum            'Al0.55 B4 Ca2.616 Fe0.45 H2 O24 Si4 Y2.622'
_chemical_name_mineral           Hellandite-(Y)
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2ya'
_symmetry_space_group_name_H-M   'P 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.4
_cell_angle_gamma                90
_cell_length_a                   18.990
_cell_length_b                   4.715
_cell_length_c                   10.300
_cell_formula_units_Z            2
_cell_volume                     858.657
_database_code_amcsd             0000557
_exptl_crystal_density_diffrn    3.556
_cod_original_formula_sum        '(Al.55 Fe.45) Y2.622 Ca2.616 Si4 B4 H2 O24'
_cod_database_code               9000546
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,y,-z
1/2+x,-y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Al1 0.00000 0.00000 0.00000 0.55000 ?
Fe1 0.00000 0.00000 0.00000 0.45000 ?
Y2 0.04179 0.01879 0.35996 0.87000 ?
Ca3 0.24771 0.00225 0.65957 0.75200 ?
Y3 0.24771 0.00225 0.65957 0.10800 ?
Ca4 0.15428 -0.03944 0.92862 0.55600 ?
Y4 0.15428 -0.03944 0.92862 0.33300 ?
Si1 0.09990 0.48510 0.64680 1.00000 ?
Si2 0.11120 0.49660 0.16160 1.00000 ?
B1 0.17080 0.53440 0.45100 1.00000 0.00317
B2 0.25440 0.45270 0.13750 1.00000 0.00228
H 0.04700 0.04000 0.92000 1.00000 0.05066
O1 0.04080 0.24360 0.56350 1.00000 ?
O2 0.17570 0.31270 0.75560 1.00000 ?
O3 0.06980 -0.30030 0.73570 1.00000 ?
O4 0.13120 -0.32680 0.54040 1.00000 ?
O5 0.03730 0.19260 0.86690 1.00000 ?
O6 0.24570 -0.23450 0.86050 1.00000 ?
O7 0.16650 0.22190 0.44750 1.00000 ?
O8 0.13030 0.67440 0.30850 1.00000 ?
O9 0.18720 0.32810 0.16330 1.00000 ?
O10 0.08480 0.72860 0.03880 1.00000 ?
O11 0.05260 0.24840 0.15760 1.00000 ?
O12 0.25000 0.32670 0.00000 1.00000 ?
O13 0.25000 0.65150 0.50000 1.00000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000557
