#------------------------------------------------------------------------------
#$Date: 2024-05-23 11:45:01 +0200 (Thu 23 de May de 2024) $
#$Revision: 292002 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/55/9015584.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_9015584
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            'Ca O8 Ti Zr2.5'
_chemical_name_mineral           Calzirtite
_space_group_IT_number           142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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            16
_cell_volume                     2338.891
_database_code_amcsd             0019377
_exptl_crystal_density_diffrn    5.044
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_original_formula_sum        'Zr2.5 Ti Ca O8'
_cod_database_code               9015584
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/4-y,3/4-x,3/4+z
3/4-y,1/4-x,1/4+z
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,1/4-z
1/4+y,3/4-x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4+x,1/4+z
3/4-y,1/4+x,3/4+z
1/2+x,-y,z
+x,1/2-y,1/2+z
1/2-x,y,-z
-x,1/2+y,1/2-z
1/2+x,y,1/2-z
+x,1/2+y,-z
1/2-x,-y,1/2+z
-x,1/2-y,+z
1/4+y,1/4+x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4-x,1/4-z
3/4-y,3/4-x,3/4-z
1/4-y,1/4+x,3/4-z
3/4-y,3/4+x,1/4-z
1/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
-x,y,1/2+z
1/2-x,1/2+y,+z
x,-y,1/2-z
1/2+x,1/2-y,-z
-x,-y,-z
1/2-x,1/2-y,1/2-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
ZrM1 0.01340 0.26340 0.12500 0.50000 0.01070
TiM2 0.16790 0.41790 0.12500 1.00000 0.00970
CaM3 0.33210 0.58210 0.12500 1.00000 0.01010
ZrM4 0.16180 0.26780 0.36050 1.00000 0.00760
O1 0.28780 0.00000 0.25000 1.00000 0.01200
O2 0.56980 0.00000 0.25000 1.00000 0.01000
O3 0.24320 0.32780 0.20530 1.00000 0.01100
O4 0.11380 0.33240 -0.00100 1.00000 0.01300
O5 0.06560 0.32960 0.49450 1.00000 0.01000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019377
