#------------------------------------------------------------------------------
#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/10/9011082.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_9011082
loop_
_publ_author_name
'Donnay, G.'
'Allmann, R.'
_publ_section_title
;
 Si3O10 groups in the crystal structure of ardennite
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              845
_journal_page_last               855
_journal_paper_doi               10.1107/S0567740868003274
_journal_volume                  24
_journal_year                    1968
_chemical_formula_sum
'Al4.3 As0.905 Ca0.47 Cu0.06 Fe0.2 H6 Mg Mn3.53 O28 Si5 V0.095'
_chemical_name_mineral           Ardennite-(As)
_space_group_IT_number           59
_symmetry_space_group_name_Hall  '-P 2c 2bc'
_symmetry_space_group_name_H-M   'P n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.7126
_cell_length_b                   5.8108
_cell_length_c                   18.5214
_cell_volume                     937.686
_database_code_amcsd             0009340
_exptl_crystal_density_diffrn    3.666
_cod_original_sg_symbol_H-M      'P n m m'
_cod_original_formula_sum
'Mn3.53 Ca.47 Al4.3 Mg Fe.2 Cu.06 Si5 (As.905 V.095) O28 H6'
_cod_database_code               9011082
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
x,1/2-y,z
-x,1/2+y,-z
-x,1/2+y,1/2+z
x,1/2-y,1/2-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
Mn1 0.94410 0.25000 0.15540 0.76500 0.01203
Ca1 0.94410 0.25000 0.15540 0.23500 0.01203
Mn2 0.39560 0.75000 0.16000 1.00000 0.01203
Al1 0.00000 0.00000 0.00000 1.00000 0.00785
Al2 0.50000 0.00000 0.00000 1.00000 0.00963
Mg 0.67870 -0.00160 0.25000 0.50000 0.01216
Al 0.67870 -0.00160 0.25000 0.15000 0.01216
Fe 0.67870 -0.00160 0.25000 0.10000 0.01216
Cu 0.67870 -0.00160 0.25000 0.03000 0.01216
Si1 0.76410 0.75000 0.09700 1.00000 0.00469
Si2 0.27660 0.25000 0.09510 1.00000 0.00747
Si3 0.34120 0.25000 0.25000 1.00000 0.00836
As 0.04260 0.75000 0.25000 0.90500 0.00570
V 0.04260 0.75000 0.25000 0.09500 0.00570
O1 0.12840 0.02650 -0.08280 1.00000 0.01039
O2 0.62410 -0.02070 -0.08330 1.00000 0.01026
O3 0.11270 0.25000 0.05260 1.00000 0.01089
O4 0.61690 0.75000 0.04150 1.00000 0.02419
O5 0.92990 -0.00680 0.25000 1.00000 0.01292
O6 0.44310 0.01460 0.25000 1.00000 0.01343
O7 0.68170 0.75000 0.17760 1.00000 0.00241
O8 0.22320 0.25000 0.18050 1.00000 0.02254
O9 0.15400 0.75000 0.17630 1.00000 0.00456
O-H1 0.11280 0.75000 0.03230 1.00000 0.01203
O-H2 0.61490 0.25000 0.03560 1.00000 0.00443
O-H3 0.69730 0.25000 0.18170 1.00000 0.01153
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009340