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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/9/01/37/9013785.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_9013785
loop_
_publ_author_name
'Cooper, M. A.'
'Hawthorne, F. C.'
'Cerny, P.'
_publ_section_title
;The crystal structure of ercitite, Na2(H2O)4[Mn3+2(OH)2(PO4)2], and its
 relation to bermanite, Mn2+(H2O)4[Mn3+2(OH)2(PO4)2] Locality: Tanco granitic
 pegmatite, Bernic Lake, southeastern Manitoba, Canada
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              173
_journal_page_last               180
_journal_paper_doi               10.3749/canmin.47.1.173
_journal_volume                  47
_journal_year                    2009
_chemical_formula_sum            'Al0.01 Ca0.04 Fe0.43 H5 Mn0.6 Na0.89 O7 P'
_chemical_name_mineral           Ercitite
_space_group_IT_number           64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.2499
_cell_length_b                   8.7479
_cell_length_c                   19.9554
_cell_volume                     1091.032
_exptl_crystal_density_diffrn    2.768
_cod_original_formula_sum        'Na.89 Ca.04 Mn.6 Fe.43 Al.01 P O7 H5'
_cod_database_code               9013785
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,+y,1/2-z
-x,y,z
1/2-x,1/2+y,z
x,-y,-z
1/2+x,1/2-y,-z
x,1/2+y,1/2-z
1/2+x,+y,1/2-z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+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
Na 0.01830 0.02750 0.01550 0.00000 0.00000 0.00450
Ca 0.01830 0.02750 0.01550 0.00000 0.00000 0.00450
Mn1 0.00750 0.01190 0.00970 0.00010 -0.00030 0.00110
Fe1 0.00750 0.01190 0.00970 0.00010 -0.00030 0.00110
Al1 0.00750 0.01190 0.00970 0.00010 -0.00030 0.00110
Mn2 0.03400 0.03300 0.01800 0.00000 0.00400 0.00000
P 0.01020 0.00850 0.00930 0.00000 0.00000 -0.00090
O1 0.02500 0.01300 0.00900 0.00000 0.00000 0.00100
OH2 0.00900 0.00800 0.01100 0.00000 0.00000 0.00100
O3 0.02200 0.02600 0.00700 0.00000 0.00000 -0.00200
O4 0.00800 0.01560 0.01170 0.00030 0.00030 -0.00300
O5w 0.01800 0.06300 0.02200 0.00000 -0.00200 0.00000
O6w 0.02300 0.02600 0.02200 0.00000 0.00000 -0.00100
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
Na 0.50000 0.31320 0.34717 0.89000 0.02050
Ca 0.50000 0.31320 0.34717 0.04000 0.02050
Mn1 0.25000 0.25000 0.50000 0.53000 0.00970
Fe1 0.25000 0.25000 0.50000 0.43000 0.00970
Al1 0.25000 0.25000 0.50000 0.01000 0.00970
Mn2 0.75000 0.56000 0.25000 0.07000 0.02900
P 0.50000 0.47670 0.09528 1.00000 0.00930
O1 0.50000 0.62820 0.05400 1.00000 0.01540
O-H2 0.50000 0.36730 0.52670 1.00000 0.00930
O3 0.50000 0.51980 0.16880 1.00000 0.01840
O4 0.29760 0.38450 0.07732 1.00000 0.01190
O5w 0.75000 0.32800 0.25000 1.00000 0.03440
O6w 0.50000 0.59210 0.33260 1.00000 0.02350
H1 0.64800 0.39360 0.22600 1.00000 0.10000
H2 0.62720 0.65000 0.31900 1.00000 0.10000