#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/61/9016123.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_9016123
loop_
_publ_author_name
'Callegari, A. M.'
'Boiocchi, M.'
'Ciriotti, M. E.'
'Balestra, C.'
_publ_section_title
;
 Coralloite, Mn2+Mn3+2(AsO4)2(OH)2*4H2O, a new mixed valence Mn hydrate arsenate:
 crystal structure and relationships with bermanite and whitmoreite mineral groups
;
_journal_name_full               'American Mineralogist'
_journal_page_first              727
_journal_page_last               734
_journal_paper_doi               10.2138/am.2012.3878
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source
'Monte Nero mine, Rocchetta Vara, La Spezia, Liguria, Italy'
_chemical_formula_sum            'As2 H10 Mn3 O14'
_chemical_name_mineral           Coralloite
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                94.467
_cell_angle_beta                 111.348
_cell_angle_gamma                93.850
_cell_formula_units_Z            1
_cell_length_a                   5.5828
_cell_length_b                   9.7660
_cell_length_c                   5.5455
_cell_volume                     279.260
_database_code_amcsd             0018861
_exptl_crystal_density_diffrn    3.263
_cod_original_formula_sum        'Mn3 As2 O14 H10'
_cod_database_code               9016123
loop_
_space_group_symop_operation_xyz
x,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mn3+M1 0.00000 0.00000 0.00000 0.01130 Mn 0
Mn3+M2 0.50060 0.00470 0.49970 0.01070 Mn 0
Mn2+M3 0.16970 0.50460 0.34450 0.01670 Mn 0
As1 0.06430 0.19330 0.51210 0.01090 As 0
As2 -0.06610 0.80370 0.48500 0.01210 As 0
O1 -0.07340 0.15080 0.18660 0.01140 O 0
O2 0.06080 0.84310 0.81240 0.01600 O 0
O3 -0.10790 0.10810 0.65690 0.01660 O 0
O4 0.11180 0.89120 0.34960 0.01460 O 0
O5 0.37480 0.15710 0.63280 0.01640 O 0
O6 0.62820 0.85120 0.36680 0.01250 O 0
O7 0.04590 0.36310 0.55910 0.01650 O 0
O8 -0.08530 0.63760 0.41800 0.02080 O 0
O-H1 0.36830 0.06670 0.15560 0.01230 O 1
O-H2 0.62370 0.94140 -0.15360 0.01300 O 1
Wat1 0.46150 0.37450 0.27080 0.03480 O 2
Wat2 0.28160 0.64160 0.10070 0.01870 O 2
Wat3 -0.12250 0.41050 -0.04710 0.02410 O 2
Wat4 0.49610 0.60110 0.72400 0.03490 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:56:43+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018861
