#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/14/9011448.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_9011448
loop_
_publ_author_name
'Effenberger, H.'
'Pertlik, F.'
_publ_section_title
;
 Verfeinerung der kristallstrukturen der isotypen verbindungen
 M3(BO3)2 mit M=Mg, Co und Ni (strukturtyp: kotoit)
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              129
_journal_page_last               140
_journal_volume                  166
_journal_year                    1984
_chemical_compound_source        Synthetic
_chemical_formula_sum            'B2 Mg3 O6'
_chemical_name_mineral           Kotoite
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2n 2n'
_symmetry_space_group_name_H-M   'P n m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.398
_cell_length_b                   8.416
_cell_length_c                   4.497
_cell_formula_units_Z            2
_cell_volume                     204.297
_database_code_amcsd             0010864
_exptl_crystal_density_diffrn    3.097
_cod_original_formula_sum        'Mg3 B2 O6'
_cod_database_code               9011448
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
x,-y,z
-x,y,-z
-x,-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
MgM1 0.00487 0.00682 0.00738 0.00000 0.00111 0.00000
MgM2 0.00561 0.00466 0.00727 0.00000 0.00049 0.00000
B 0.00074 0.00682 0.00830 0.00000 -0.00234 0.00000
O1 0.00384 0.00466 0.00686 0.00000 -0.00086 0.00000
O2 0.00605 0.00431 0.00820 0.00023 0.00061 -0.00038
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
MgM1 0.00000 0.00000 0.00000 0.00633
MgM2 0.00000 0.31280 0.50000 0.00583
B 0.25460 0.00000 0.54530 0.00532
O1 0.32220 0.00000 0.25020 0.00519
O2 0.20450 0.13870 0.70290 0.00608
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010864
