#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/72/9017231.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_9017231
loop_
_publ_author_name
'Chukanov, N. V.'
'Krivovichev, S. V.'
'Pakhomova, A. S.'
'Pekov, I. V.'
'Schafer, C.'
'Vigasina, M. F.'
'Van, K. V.'
_publ_section_title
;
 Laachite, (Ca,Mn)2Zr2Nb2TiFeO14, a new zirconolite-related mineral from the Eifel
 volcanic region, Germany
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              103
_journal_page_last               111
_journal_volume                  26
_journal_year                    2011
_chemical_compound_source        'Laach Lake volcano, Eifel region, Germany'
_chemical_formula_sum
'Al0.16 Ca0.6 Ce0.3 Fe0.68 La0.1 Mn1.18 Nb1.54 Nd0.1 O14 Th0.28 Ti1.3 Y0.2 Zr1.56'
_chemical_name_mineral           Laachite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.072
_cell_angle_gamma                90
_cell_length_a                   7.3119
_cell_length_b                   14.1790
_cell_length_c                   10.1700
_cell_formula_units_Z            4
_cell_volume                     1054.378
_database_code_amcsd             0020511
_exptl_crystal_density_diffrn    5.392
_cod_data_source_file            inputs/fixed/downloads/08/08600.cif
_cod_data_source_block           08600
_cod_original_formula_sum
'Nb1.54 Ti1.3 Al.16 Ca.6 Mn1.18 Ce.3 La.1 Nd.1 Th.28 Y.2 Zr1.56 Fe.68 O14'
_cod_database_code               9017231
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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
Nb1 0.00000 0.38313 0.25000 0.44000 0.00738
Ti1 0.00000 0.38313 0.25000 0.40000 0.00738
Al1 0.00000 0.38313 0.25000 0.16000 0.00738
Nb2 -0.25000 0.75000 0.00000 0.82000 0.01035
Ti2 -0.25000 0.75000 0.00000 0.18000 0.01035
Ti3 0.00000 0.88224 0.25000 0.72000 0.01061
Nb3 0.00000 0.88224 0.25000 0.28000 0.01061
Ca1 -0.50000 0.63156 0.25000 0.28000 0.00655
Mn1 -0.50000 0.63156 0.25000 0.26000 0.00655
Ce1 -0.50000 0.63156 0.25000 0.16000 0.00655
La1 -0.50000 0.63156 0.25000 0.05000 0.00655
Nd1 -0.50000 0.63156 0.25000 0.05000 0.00655
Th1 -0.50000 0.63156 0.25000 0.14000 0.00655
Y1 -0.50000 0.63156 0.25000 0.06000 0.00655
Ca2 0.00000 0.63249 0.25000 0.32000 0.00837
Mn2 0.00000 0.63249 0.25000 0.28000 0.00837
Ce2 0.00000 0.63249 0.25000 0.14000 0.00837
La2 0.00000 0.63249 0.25000 0.05000 0.00837
Nd2 0.00000 0.63249 0.25000 0.05000 0.00837
Th2 0.00000 0.63249 0.25000 0.14000 0.00837
Y2 0.00000 0.63249 0.25000 0.02000 0.00837
Zr1 -0.24980 0.48304 0.01391 0.78000 0.00988
Mn3 -0.24980 0.48304 0.01391 0.22000 0.00988
Fe1 -0.29920 0.24390 -0.00901 0.34000 0.05016
Mn4 -0.29920 0.24390 -0.00901 0.10000 0.05016
Y3 -0.29920 0.24390 -0.00901 0.06000 0.05016
O1 -0.25248 0.62075 0.08905 1.00000 0.00894
O2 -0.03977 0.98257 0.12119 1.00000 0.01297
O3 0.03600 0.48118 0.11947 1.00000 0.01699
O4 -0.25210 0.13947 0.10165 1.00000 0.01282
O5 -0.05679 0.78155 0.12714 1.00000 0.01263
O6 0.05878 0.28280 0.12530 1.00000 0.01353
O7 -0.24932 0.38714 0.17805 1.00000 0.01417
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020511
