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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/17/9011763.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_9011763
loop_
_publ_author_name
'Krause, W.'
'Effenberger, H.'
'Bernhardt, H. J.'
'Martin, M.'
_publ_section_title
;
 Cobaltlotharmeyerite, Ca(Co,Fe,Ni)2(AsO4)2(OH,H2O)2, a new mineral from
 Schneeberg, Germany
 Locality: Schneeberg, Saxony, Germany
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              505
_journal_page_last               517
_journal_volume                  1999
_journal_year                    1999
_chemical_formula_sum            'As2 Ca Co0.97 Fe0.67 H2 Ni0.36 O10'
_chemical_name_mineral           Cobaltlotharmeyerite
_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                 115.19
_cell_angle_gamma                90
_cell_length_a                   9.027
_cell_length_b                   6.239
_cell_length_c                   7.433
_cell_volume                     378.812
_exptl_crystal_density_diffrn    4.100
_cod_original_formula_sum        'Ca (Co.97 Fe.67 Ni.36) As2 O10 H2'
_cod_database_code               9011763
loop_
_symmetry_equiv_pos_as_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
CaMe1 0.02460 0.01430 0.01500 0.00000 0.01040 0.00000
CoMe2 0.01110 0.00950 0.01090 -0.00020 0.00300 -0.00030
FeMe2 0.01110 0.00950 0.01090 -0.00020 0.00300 -0.00030
NiMe2 0.01110 0.00950 0.01090 -0.00020 0.00300 -0.00030
As 0.01050 0.01080 0.01240 0.00000 0.00480 0.00000
O2 0.01900 0.01400 0.01800 0.00000 0.01200 0.00000
O3 0.01500 0.01100 0.01600 0.00100 0.00500 -0.00150
O4 0.01500 0.04300 0.01100 0.00000 -0.00100 0.00000
Oh1 0.01600 0.01900 0.01300 0.00000 0.00600 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
CaMe1 0.00000 0.00000 0.00000 1.00000 0.01730
CoMe2 0.25000 0.25000 0.50000 0.48500 0.01730
FeMe2 0.25000 0.25000 0.50000 0.33500 0.01110
NiMe2 0.25000 0.25000 0.50000 0.18000 0.01110
As 0.91839 0.50000 0.21166 1.00000 0.01130
O2 0.32130 0.00000 0.36510 1.00000 0.01580
O3 0.03420 0.27820 0.24490 1.00000 0.01430
O4 0.23850 0.50000 0.01360 1.00000 0.02580
O-h1 0.34400 0.50000 0.40970 1.00000 0.01640
H2 0.33100 0.50000 0.33200 1.00000 0.02000