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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/01/9000174.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_9000174
loop_
_publ_author_name
'Moore, P. B.'
_publ_section_title
;
 The crystal structure of chlorophoenicite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1110
_journal_page_last               1119
_journal_volume                  53
_journal_year                    1968
_chemical_formula_sum            'As Ca0.3 H8 Mg0.09 Mn2.61 O12 Zn2'
_chemical_name_mineral           Chlorophoenicite
_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                 106.0
_cell_angle_gamma                90
_cell_length_a                   22.98
_cell_length_b                   3.32
_cell_length_c                   7.32
_cell_volume                     536.835
_exptl_crystal_density_diffrn    3.485
_[local]_cod_chemical_formula_sum_orig '(Mn2.61 Ca.3 Mg.09) Zn2 As (O12 H8)'
_cod_database_code               9000174
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Mn1 0.00000 0.00000 0.00000 0.87000 0.01127
Ca1 0.00000 0.00000 0.00000 0.10000 0.01127
Mg1 0.00000 0.00000 0.00000 0.03000 0.01127
Mn2 0.08880 0.50000 0.36560 0.87000 0.01583
Ca2 0.08880 0.50000 0.36560 0.10000 0.01583
Mg2 0.08880 0.50000 0.36560 0.03000 0.01583
Zn 0.20760 0.00000 0.22070 1.00000 0.01216
As 0.38230 0.00000 0.10470 0.50000 0.00646
O-H1 0.02220 0.00000 0.30020 1.00000 0.01494
O2 0.06570 0.50000 0.04300 1.00000 0.01684
O-H3 0.15610 0.00000 0.39140 1.00000 0.01178
O-H4 0.25480 0.50000 0.25870 1.00000 0.01659
O-H5 0.40590 0.00000 0.32460 1.00000 0.04534
O6 0.33940 0.50000 0.04710 1.00000 0.01786