#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/11/9001142.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_9001142
loop_
_publ_author_name
'Peacor, D. R.'
'Rouse, R. C.'
_publ_section_title
;
 Holdawayite, Mn6(CO3)2(OH)7(Cl,OH), a structure containing anions in
 zeolite-like channels
;
_journal_name_full               'American Mineralogist'
_journal_page_first              637
_journal_page_last               642
_journal_volume                  73
_journal_year                    1988
_chemical_formula_sum            'C4 H14 Cl1.69 Mn11.16 O26'
_chemical_name_mineral           Holdawayite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.15
_cell_angle_gamma                90
_cell_length_a                   23.437
_cell_length_b                   3.3137
_cell_length_c                   16.618
_cell_formula_units_Z            2
_cell_volume                     1203.670
_database_code_amcsd             0001165
_exptl_crystal_density_diffrn    3.176
_cod_original_formula_sum        'Mn11.16 C4 O26 Cl1.69 H14'
_cod_database_code               9001142
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-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
Mn1 0.09650 0.00000 0.29710 0.97000 ?
Mn2 0.43500 0.00000 0.22290 1.00000 ?
Mn3 0.84400 0.00000 0.31670 0.96000 ?
Mn4 0.67750 0.00000 0.17290 0.76000 ?
Mn5 0.66610 0.00000 0.49150 0.96000 ?
Mn6 0.83740 0.00000 0.01640 0.93000 ?
C1 0.73060 0.00000 0.36500 1.00000 ?
C2 0.28580 0.00000 0.13780 1.00000 ?
O1 0.74630 0.00000 0.29730 1.00000 ?
O2 0.77210 0.00000 0.44210 1.00000 ?
O3 0.91870 0.00000 0.13120 1.00000 ?
O4 0.12550 0.00000 0.18930 1.00000 ?
O5 0.63110 0.00000 0.03850 1.00000 ?
O6 0.53530 0.00000 0.24580 1.00000 ?
O7 0.36580 0.00000 0.40230 1.00000 ?
O8 0.29840 0.00000 0.06770 1.00000 ?
O9 0.93310 0.00000 0.30580 1.00000 ?
O10 0.10640 0.00000 0.42690 1.00000 ?
O11 0.67320 0.00000 0.35720 1.00000 ?
O12 0.22880 0.00000 0.13020 1.00000 ?
O13 0.32910 0.00000 0.21310 1.00000 ?
Cl1 0.00000 0.00000 0.00000 0.23000 0.03130
Cl2 0.00000 0.00000 0.50000 0.24000 0.03850
Cl3 0.00000 0.50000 0.50000 0.26000 0.03060
Cl4 0.00000 0.26250 0.50000 0.17000 0.02120
Cl5 0.00000 0.15470 0.00000 0.31000 0.08400
H1 0.96000 0.00000 0.36000 1.00000 ?
H2 0.59600 0.00000 0.01900 1.00000 ?
H3 0.94300 0.00000 0.10600 1.00000 ?
H4 0.40100 0.00000 0.42300 1.00000 ?
H5 0.08400 0.00000 0.45300 1.00000 ?
H6 0.53400 0.00000 0.18300 1.00000 ?
H7 0.10900 0.00000 0.14800 1.00000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001165
