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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/16/1511659.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1511659
loop_
_publ_author_name
'Schindler, M.'
'Hawthorne, F.C.'
_publ_section_title
;
 The crystal structure of trembathite, (Mg1.55 Fe1.43 Mn0.02) B7 O13 Cl, a
 mineral of the boracite group: an example of the insertion of a cluster
 into a three-dimensional net
;
_journal_name_full               'Canadian Mineralogist'
_journal_page_first              1195
_journal_page_last               1201
_journal_volume                  36
_journal_year                    1998
_chemical_formula_sum            'B7 Cl Fe1.43 Mg1.55 Mn0.021 O13'
_chemical_name_systematic        '(Mg1.55 Fe1.43 Mn0.021) B7 O13 Cl'
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   8.588
_cell_length_b                   8.588
_cell_length_c                   21.05
_cell_volume                     1344.519
_citation_journal_id_ASTM        CAMIA6
_cod_data_source_file            boron4-x_315.cif
_cod_data_source_block           B7Cl1Fe1.43Mg1.55Mn0.021O13
_cod_original_formula_sum        'B7 Cl1 Fe1.43 Mg1.55 Mn0.021 O13'
_cod_database_code               1511659
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,z+1/2
x,x-y,z+1/2
-x+y,y,z+1/2
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-y+2/3,-x+1/3,z+5/6
x+2/3,x-y+1/3,z+5/6
-x+y+2/3,y+1/3,z+5/6
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-y+1/3,-x+2/3,z+7/6
x+1/3,x-y+2/3,z+7/6
-x+y+1/3,y+2/3,z+7/6
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O4 O-2 0.7766 0.9761 0.0848 1 0.0
O3 O-2 0.6383 0.0433 0.9694 1 0.0
Cl1 Cl-1 0 0 -0.0626 1 0.0
B1 B+3 0.101 0.898 0.1448 1 0.0
Mg1 Mg+2 0.7015 0.8501 0 0.517 0.0
B3 B+3 0.6667 0.3333 0.1069 1 0.0
O5 O-2 0.4934 0.666 -0.0562 1 0.0
B2 B+3 0.831 0.169 0.0884 1 0.0
Fe1 Fe+2 0.7015 0.8501 0 0.477 0.0
O1 O-2 0 0 0.162 1 0.0
O2 O-2 0.7463 0.6412 0.0274 1 0.0
Mn1 Mn+2 0.7015 0.8501 0 0.007 0.0
