#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/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_formula_units_Z            2
_cell_length_a                   22.98
_cell_length_b                   3.32
_cell_length_c                   7.32
_cell_volume                     536.835
_database_code_amcsd             0000179
_exptl_crystal_density_diffrn    3.485
_cod_original_formula_sum        '(Mn2.61 Ca.3 Mg.09) Zn2 As (O12 H8)'
_cod_database_code               9000174
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_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
Mn1 0.00000 0.00000 0.00000 0.87000 0.01127 Mn 0
Ca1 0.00000 0.00000 0.00000 0.10000 0.01127 Ca 0
Mg1 0.00000 0.00000 0.00000 0.03000 0.01127 Mg 0
Mn2 0.08880 0.50000 0.36560 0.87000 0.01583 Mn 0
Ca2 0.08880 0.50000 0.36560 0.10000 0.01583 Ca 0
Mg2 0.08880 0.50000 0.36560 0.03000 0.01583 Mg 0
Zn 0.20760 0.00000 0.22070 1.00000 0.01216 Zn 0
As 0.38230 0.00000 0.10470 0.50000 0.00646 As 0
O-H1 0.02220 0.00000 0.30020 1.00000 0.01494 O 1
O2 0.06570 0.50000 0.04300 1.00000 0.01684 O 0
O-H3 0.15610 0.00000 0.39140 1.00000 0.01178 O 1
O-H4 0.25480 0.50000 0.25870 1.00000 0.01659 O 1
O-H5 0.40590 0.00000 0.32460 1.00000 0.04534 O 1
O6 0.33940 0.50000 0.04710 1.00000 0.01786 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:45:51+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 0000179
