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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/17/9011750.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_9011750
loop_
_publ_author_name
'Bermanec, V.'
_publ_section_title
;Centro-symmetric tilasite from Nezilovo, Macedonia: a crystal structure
 refinement Locality: Nezilovo, Macedonia
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              289
_journal_page_last               294
_journal_volume                  1994
_journal_year                    1994
_chemical_compound_source        'Nezilovo, Macedonia'
_chemical_formula_sum            'As Ca F Mg O4'
_chemical_name_mineral           Tilasite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 121.14
_cell_angle_gamma                90
_cell_length_a                   6.681
_cell_length_b                   8.950
_cell_length_c                   7.573
_cell_formula_units_Z            4
_cell_volume                     387.578
_database_code_amcsd             0014869
_exptl_crystal_density_diffrn    3.810
_cod_original_formula_sum        'Ca Mg As O4 F'
_cod_database_code               9011750
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_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
Ca 0.01930 0.00920 0.01800 0.00000 0.01480 0.00000
Mg 0.00880 0.00970 0.00870 0.00000 0.00460 0.00000
As 0.00540 0.00790 0.00570 0.00300 0.00000 0.00000
O1 0.01480 0.01780 0.01450 -0.00480 0.00990 -0.00200
O2 0.00880 0.01630 0.01280 -0.00370 0.00410 -0.00290
F 0.01080 0.01150 0.00900 0.00000 0.00190 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca 0.50000 0.58220 0.25000
Mg 0.25000 0.75000 0.50000
As 0.00000 0.42950 0.25000
O1 0.00500 0.31380 0.07710
O2 0.25700 0.96490 0.62050
F 0.50000 0.33190 0.25000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014869
