#------------------------------------------------------------------------------
#$Date: 2023-05-18 14:51:33 +0200 (Thu 18 de May de 2023) $
#$Revision: 283866 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/47/9004704.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_9004704
loop_
_publ_author_name
'Brugger, J.'
'Krivovichev, S. V.'
'Kolitsch, U.'
'Meisser, N.'
'Andrut, M.'
'Ansermet, S.'
'Burns, P. C.'
_publ_section_title
;
 Description and crystal structure of manganlotharmeyerite,
 Ca(Mn,_,Mg)2{AsO4,[AsO2(OH)2]}2(OH,H2O)2, from the Starlera Mn-deposit,
 Swiss Alps, and a redefinition of lotharmeyerite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1597
_journal_page_last               1608
_journal_paper_doi               10.2113/gscanmin.40.6.1597
_journal_volume                  40
_journal_year                    2002
_chemical_compound_source        'Starlera Mn-deposit, Swiss Alps'
_chemical_formula_sum            'As2 Ca H5.18 Mg0.34 Mn1.18 O10'
_chemical_name_mineral           Manganlotharmeyerite
_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                 116.392
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.043
_cell_length_b                   6.2314
_cell_length_c                   7.3889
_cell_volume                     372.972
_database_code_amcsd             0005797
_exptl_crystal_density_diffrn    3.813
_cod_original_formula_sum        'Ca Mn1.18 Mg.34 As2 O10 H5.18'
_cod_database_code               9004704
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca1 0.01660 0.01500 0.01050 0.00000 0.00510 0.00000
Mn2 0.00960 0.01010 0.00800 0.00000 0.00210 0.00020
Mg2 0.00960 0.01010 0.00800 0.00000 0.00210 0.00020
As 0.00890 0.01120 0.00890 0.00000 0.00260 0.00000
OH1 0.01500 0.02200 0.01900 0.00000 0.00600 0.00000
Wat1 0.01500 0.02200 0.01900 0.00000 0.00600 0.00000
O2 0.01900 0.01900 0.02200 0.00000 0.01200 0.00000
O3 0.01680 0.01640 0.02000 0.00080 0.00610 -0.00100
O4 0.01700 0.03100 0.01300 0.00000 0.00200 0.00000
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca1 0.00000 0.00000 0.00000 1.00000 0.01440 Ca 0
Mn2 0.25000 0.25000 0.50000 0.59000 0.00990 Mn 0
Mg2 0.25000 0.25000 0.50000 0.17000 0.00990 Mg 0
As 0.91498 0.50000 0.20524 1.00000 0.01020 As 0
O-H1 0.33850 0.50000 0.40980 0.59000 0.01950 O 1
Wat1 0.33850 0.50000 0.40980 0.41000 0.01950 O 2
O2 0.31700 0.00000 0.35730 1.00000 0.01900 O 0
O3 0.03510 0.27930 0.24680 1.00000 0.01860 O 0
O4 0.24200 0.50000 0.02370 1.00000 0.02220 O 0
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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:38:24+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 0005797
