#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002340.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_9002340
loop_
_publ_author_name
'Callegari, A.'
'Caucia, F.'
'Mazzi, F.'
'Oberti, R.'
'Ottolini, L.'
'Ungaretti, L.'
_publ_section_title
;
 The crystal structure of peprossiite-(Ce), and anhydrous REE and Al mica-like borate
 with square-pyramidal coordination for Al
 Sample: Pep1
;
_journal_name_full               'American Mineralogist'
_journal_page_first              586
_journal_page_last               593
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum            'Al2 B3.868 Ca0.102 O10.667 Pr0.818 Si0.132'
_chemical_name_mineral           Peprossiite-(Ce)
_space_group_IT_number           189
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.612
_cell_length_b                   4.612
_cell_length_c                   9.374
_cell_volume                     172.677
_exptl_crystal_density_diffrn    3.746
_[local]_cod_chemical_formula_sum_orig
'Pr.818 Ca.102 Al2 (B3.868 Si.132) O10.667'
_cod_database_code               9002340
_amcsd_database_code             AMCSD#0002423
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-x+y,z
-x+y,-x,-z
y,x,-z
-y,x-y,z
x-y,-y,z
x,y,-z
-x,-x+y,-z
-x+y,-x,z
y,x,z
-y,x-y,-z
x-y,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
PrM2 0.01220 0.01220 0.00830 0.00610 0.00000 0.00000
CaM2 0.01220 0.01220 0.00830 0.00610 0.00000 0.00000
AlM1 0.00460 0.00480 0.00600 0.00240 0.00000 0.00000
BT 0.00780 0.00780 0.00590 0.00390 0.00000 0.00000
SiT 0.00780 0.00780 0.00590 0.00390 0.00000 0.00000
O1 0.00920 0.00920 0.00540 0.00460 0.00000 0.00000
O2 0.01310 0.00720 0.00870 0.00360 -0.00300 0.00000
O3 0.00460 0.00460 0.00860 0.00230 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
PrM2 0.00000 0.00000 0.00000 0.81800
CaM2 0.00000 0.00000 0.00000 0.10200
AlM1 0.38890 0.00000 0.50000 0.66667
BT 0.33333 0.66667 0.22020 0.96700
SiT 0.33333 0.66667 0.22020 0.03300
O1 0.33333 0.66667 0.37540 1.00000
O2 0.42150 0.00000 0.16120 1.00000
O3 0.00000 0.00000 0.50000 0.66667