#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/76/9017655.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_9017655
loop_
_publ_author_name
'Ma, Z.'
'Li, G.'
'Chukanov, N. V.'
'Poirier, G.'
'Shi, N.'
_publ_section_title
;
 Tangdanite, a new mineral species from the Yunnan Province, China
 and the discreditation of 'clinotyrolite'
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              559
_journal_page_last               569
_journal_volume                  78
_journal_year                    2014
_chemical_compound_source
'Nanniping mine, Dongchuan district, Yunnan Province, China'
_chemical_formula_sum            'As4 Ca2 Cu9 H24.96 O37.18 S0.52'
_chemical_name_mineral           Tangdanite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.294
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   54.490
_cell_length_b                   5.5685
_cell_length_c                   10.4690
_cell_volume                     3157.436
_database_code_amcsd             0020184
_exptl_crystal_density_diffrn    3.342
_cod_data_source_file            inputs/fixed/downloads/18/18562.cif
_cod_data_source_block           18562
_cod_original_formula_sum        'Ca2 Cu9 As4 S.52 O37.18 H24.96'
_cod_database_code               9017655
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-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_type_symbol
_atom_site_attached_hydrogens
Ca1 0.17592 0.25140 0.17650 1.00000 Ca 0
Cu1 0.00000 0.00000 0.00000 1.00000 Cu 0
Cu2 0.02611 0.53590 -0.04680 1.00000 Cu 0
Cu3 0.07192 0.18160 0.11770 1.00000 Cu 0
Cu4 0.11869 0.46840 0.25450 1.00000 Cu 0
Cu5 0.11907 0.16660 -0.00390 1.00000 Cu 0
As1 0.06795 -0.28160 0.30673 1.00000 As 0
As2 0.15464 0.69850 0.00310 1.00000 As 0
S1 0.23530 0.15100 0.04000 0.26000 S 0
O-H1 0.01500 0.84600 -0.14920 1.00000 O 1
O-H2 0.00940 0.70200 0.08020 1.00000 O 1
O-H3 0.03790 0.27100 0.06950 1.00000 O 1
O4 0.06280 0.01000 0.27050 1.00000 O 0
O5 0.04030 -0.41900 0.30540 1.00000 O 0
O6 0.08400 -0.29100 0.45610 1.00000 O 0
O7 0.08430 -0.42800 0.20290 1.00000 O 0
Wat8 0.06580 -0.20600 0.00800 0.57000 O 2
O9 0.10760 0.15500 0.16690 1.00000 O 0
Wat10 0.09770 -0.21400 -0.04800 0.67000 O 2
O-H11 0.12640 0.21300 -0.17810 1.00000 O 1
O12 0.13720 0.50200 0.07440 1.00000 O 0
O13 0.15060 0.98400 0.04680 1.00000 O 0
O14 0.14970 0.67900 -0.16360 1.00000 O 0
O15 0.18400 0.61900 0.05610 1.00000 O 0
Wat16 0.20640 0.40300 0.33880 1.00000 O 2
Wat17 0.18320 -0.11200 0.30100 1.00000 O 2
Wat18 0.20950 0.11800 0.06000 1.00000 O 2
O19 0.24680 -0.05000 0.13800 0.49000 O 0
O20 0.25020 0.11100 -0.09100 0.86000 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
;
2023-05-10T18:58:32+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 0020184
