#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/21/9002169.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_9002169
loop_
_publ_author_name
'Oberti, R.'
'Ottolini, L.'
'Camara, F.'
'Della Ventura, G.'
_publ_section_title
;Crystal structure of non-metamict Th-rich hellandite-(Ce) from Latium (Italy)
 and crystal chemistry of the hellandite-group minerals
;
_journal_name_full               'American Mineralogist'
_journal_page_first              913
_journal_page_last               921
_journal_volume                  84
_journal_year                    1999
_chemical_formula_sum
;Al0.83 B4 Be0.74 Ca4.2 Ce0.66 F0.5 Fe0.65 H0.5 La0.3 Li0.24 Mg0.11 Nd0.24
 O23.5 Pr0.06 Si4 Th0.36 Ti0.41 U0.06 Y0.12
;
_chemical_name_mineral           Hellandite-(Ce)
_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                 111.18
_cell_angle_gamma                90
_cell_length_a                   19.068
_cell_length_b                   4.745
_cell_length_c                   10.289
_cell_formula_units_Z            2
_cell_volume                     868.041
_database_code_amcsd             0002237
_exptl_crystal_density_diffrn    4.151
_cod_original_formula_sum
;B4 Si4 (Al.83 Fe.65 Ti.41 Mg.11) (Ca4.2 Th.36 U.06 Y.12 La.3 Ce.66 Pr.06
 Nd.24) Be.74 Li.24 H.5 O23.5 F.5
;
_cod_database_code               9002169
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
B1 0.17350 0.52710 0.45180 1.00000 ?
B2 0.25280 0.46180 0.13340 1.00000 ?
Si1 0.10400 0.48380 0.65030 1.00000 ?
Si2 0.11300 0.49800 0.16220 1.00000 ?
Al1 0.00000 0.00000 0.00000 0.83000 ?
Fe1 0.00000 0.00000 0.00000 0.65000 ?
Ti1 0.00000 0.00000 0.00000 0.41000 ?
Mg1 0.00000 0.00000 0.00000 0.11000 ?
Ca2 0.04300 0.01710 0.36090 0.70000 ?
Th2 0.04300 0.01710 0.36090 0.06000 ?
U2 0.04300 0.01710 0.36090 0.01000 ?
Y2 0.04300 0.01710 0.36090 0.02000 ?
La2 0.04300 0.01710 0.36090 0.05000 ?
Ce2 0.04300 0.01710 0.36090 0.11000 ?
Pr2 0.04300 0.01710 0.36090 0.01000 ?
Nd2 0.04300 0.01710 0.36090 0.04000 ?
Ca3 0.24760 0.00280 0.66100 0.70000 ?
Th3 0.24760 0.00280 0.66100 0.06000 ?
U3 0.24760 0.00280 0.66100 0.01000 ?
Y3 0.24760 0.00280 0.66100 0.02000 ?
La3 0.24760 0.00280 0.66100 0.05000 ?
Ce3 0.24760 0.00280 0.66100 0.11000 ?
Pr3 0.24760 0.00280 0.66100 0.01000 ?
Nd3 0.24760 0.00280 0.66100 0.04000 ?
Ca4 0.15670 -0.03330 0.93120 0.70000 ?
Th4 0.15670 -0.03330 0.93120 0.06000 ?
U4 0.15670 -0.03330 0.93120 0.01000 ?
Y4 0.15670 -0.03330 0.93120 0.02000 ?
La4 0.15670 -0.03330 0.93120 0.05000 ?
Ce4 0.15670 -0.03330 0.93120 0.11000 ?
Pr4 0.15670 -0.03330 0.93120 0.01000 ?
Nd4 0.15670 -0.03330 0.93120 0.04000 ?
Be 0.03730 0.54440 0.86590 0.37000 ?
Li 0.03730 0.54440 0.86590 0.12000 ?
H 0.04340 0.37120 0.88890 0.25000 0.01267
O1 0.04400 0.24450 0.56750 1.00000 ?
O2 0.17870 0.31760 0.75820 1.00000 ?
O3 0.07150 -0.30330 0.73650 1.00000 ?
O4 0.13300 -0.33390 0.54130 1.00000 ?
O5 0.03700 0.19300 0.87020 0.75000 ?
F5 0.03700 0.19300 0.87020 0.25000 ?
O6 0.24690 -0.24270 0.85850 1.00000 ?
O7 0.16820 0.23130 0.44680 1.00000 ?
O8 0.13340 0.67170 0.30920 1.00000 ?
O9 0.18630 0.32510 0.15830 1.00000 ?
O10 0.08470 0.72670 0.03870 1.00000 ?
O11 0.05150 0.25780 0.15680 1.00000 ?
O12 0.25000 0.33680 0.00000 1.00000 ?
O13 0.25000 0.64830 0.50000 1.00000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002237
