#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/82/9008222.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_9008222
loop_
_publ_author_name
'Dowty, E.'
'Clark, J. R.'
_publ_section_title
;
 Crystal-structure refinements for orthorhombic boracite,
 Mg3B7O13Cl, and a trigonal, iron-rich analogue
 Note: [.25 .25 0] added to all atoms to move origin to screw axis
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              64
_journal_page_last               99
_journal_volume                  138
_journal_year                    1973
_chemical_compound_source        'Solvayshall, Roschwitz, Germany'
_chemical_formula_sum            'B7 Cl Mg3 O13'
_chemical_name_mineral           Boracite
_space_group_IT_number           29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.5496
_cell_length_b                   8.5496
_cell_length_c                   12.0910
_cell_formula_units_Z            4
_cell_volume                     883.800
_database_code_amcsd             0010744
_exptl_crystal_density_diffrn    2.946
_cod_original_formula_sum        'Mg3 B7 O13 Cl'
_cod_database_code               9008222
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,-y,z
1/2-x,y,1/2+z
-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg1 0.24170 0.74880 0.47700 0.00747
Mg2 0.48510 0.97040 0.25370 0.00785
Mg3 0.48500 0.52840 0.25140 0.00747
B11 0.49820 0.99830 0.50180 0.00329
B12 0.25600 0.24870 0.24880 0.00545
B13 0.49810 0.50230 0.50160 0.00583
B21 0.25230 0.40370 0.42020 0.00583
B22 0.25350 0.09640 0.42240 0.00633
B23 0.40530 0.24990 0.57350 0.00633
B3 0.54720 0.75000 0.60120 0.00646
O1 0.26730 0.24930 0.49140 0.00507
O21 0.33240 0.97180 0.47940 0.00431
O22 0.41060 0.46070 0.40190 0.00494
O23 0.32890 0.12530 0.31560 0.00519
O24 0.16430 0.52010 0.48130 0.00519
O25 0.08960 0.05720 0.40590 0.00557
O26 0.17700 0.36530 0.31720 0.00633
O27 0.38300 0.33010 0.18650 0.00481
O28 0.53850 0.91130 0.60660 0.00659
O29 0.53370 0.16290 0.52260 0.00367
O210 0.36090 0.17430 0.67640 0.00418
O211 0.45040 0.40970 0.59650 0.00443
O212 0.45750 0.67060 0.52610 0.00570
Cl 0.27410 0.74940 0.26180 0.01165
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010744
