#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/44/9004462.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_9004462
loop_
_publ_author_name
'Camara, F.'
_publ_section_title
;
 New data on the structure of norbergite: location of hydrogen
 by X-ray diffraction
 Sample: HV43 N4
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1523
_journal_page_last               1530
_journal_volume                  35
_journal_year                    1997
_chemical_formula_sum
'B0.015 F1.538 Fe0.021 H0.454 Mg2.979 O4.462 Si0.985'
_chemical_name_mineral           Norbergite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.710
_cell_length_b                   10.279
_cell_length_c                   8.807
_cell_formula_units_Z            4
_cell_volume                     426.383
_database_code_amcsd             0005535
_exptl_crystal_density_diffrn    3.154
_cod_original_formula_sum
'(Mg2.979 Fe.021) (Si.985 B.015) H.454 O4.462 F1.538'
_cod_database_code               9004462
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-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,z
1/2+x,1/2-y,-z
-x,-y,-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
MgM2 0.99139 0.90594 0.25000 0.99300 ?
FeM2 0.99139 0.90594 0.25000 0.00700 ?
MgM3 0.98973 0.63316 0.43062 0.99300 ?
FeM3 0.98973 0.63316 0.43062 0.00700 ?
Si 0.41998 0.71964 0.25000 0.98500 ?
B 0.41998 0.71964 0.25000 0.01500 ?
H 0.88100 0.99600 0.01100 0.22700 0.04370
O1 0.76216 0.72124 0.25000 1.00000 ?
O2 0.27767 0.57417 0.25000 1.00000 ?
O3 0.27011 0.79107 0.10415 1.00000 ?
F5 0.73471 0.96786 0.08157 0.76900 ?
O5 0.73471 0.96786 0.08157 0.23100 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005535
