#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/57/9015700.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_9015700
loop_
_publ_author_name
'Callegari, A.'
'Mazzi, F.'
'Ungaretti, P.'
_publ_section_title
;
 The crystal structure of orthorhombic calzirtite from Val Malenco (Italy)
 Note: crystal n.2
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              467
_journal_page_last               480
_journal_volume                  1997
_journal_year                    1997
_chemical_compound_source
'Rocca Castellaccio, Val Malenco, Sondrio, Italy'
_chemical_formula_sum            'Ca2 O16 Ti2 Zr5'
_chemical_name_mineral           Calzirtite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   15.207
_cell_length_b                   15.207
_cell_length_c                   10.114
_cell_formula_units_Z            8
_cell_volume                     2338.891
_database_code_amcsd             0019378
_exptl_crystal_density_diffrn    5.044
_cod_original_formula_sum        'Zr5 Ti2 Ca2 O16'
_cod_database_code               9015700
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
ZrM1 0.01370 0.26280 0.12550 0.00920
TiM2a 0.17130 0.42100 0.12690 0.00660
TiM2c 0.66450 -0.08490 0.62340 0.00620
CaM3a 0.33200 0.58130 0.12670 0.00830
CaM3c 0.83250 0.08300 0.62370 0.00810
Zrm4a 0.16330 0.26760 0.36350 0.00600
ZrM4b -0.01680 -0.08710 0.61270 0.00610
ZrM4c 0.66050 0.76810 0.85750 0.00580
ZrM4d 0.48170 0.41050 0.10860 0.00610
O1a 0.28740 -0.00050 0.25210 0.01400
O1b 0.24950 0.03740 0.50050 0.00900
O2a 0.56990 -0.00140 0.24980 0.00900
O2b 0.25090 0.31970 0.50250 0.00900
O3a 0.24420 0.32770 0.20860 0.00800
O3b -0.07830 -0.00780 0.45410 0.01000
O3c 0.74320 0.82740 0.70260 0.00900
O3d 0.42200 0.49370 -0.04480 0.01100
O4a 0.11100 0.33160 0.00330 0.01100
O4b -0.08200 0.86170 0.25020 0.00900
O4c 0.61610 0.83460 0.49350 0.01500
O4d 0.41700 0.36790 0.74860 0.01200
O5a 0.06720 0.32970 0.49570 0.00900
O5b -0.08120 0.81560 0.74180 0.01100
O5c 0.56540 0.82860 -0.00730 0.00900
O5d 0.42140 0.31440 0.24560 0.00900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019378
