#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/04/9010400.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_9010400
loop_
_publ_author_name
'Kyono, A.'
_publ_section_title
;
 Compositional variability and crystal structural features of guanacoite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              501
_journal_page_last               507
_journal_paper_doi               10.2138/am.2008.2661
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'El Guanaco mine, Chile'
_chemical_formula_sum            'As2 Cu1.87 H12 Mg3.13 O16'
_chemical_name_mineral           Guanacoite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.44
_cell_angle_gamma                90
_cell_length_a                   5.459
_cell_length_b                   16.808
_cell_length_c                   6.917
_cell_formula_units_Z            2
_cell_volume                     624.162
_database_code_amcsd             0004532
_exptl_crystal_density_diffrn    3.261
_cod_original_formula_sum        'Cu1.87 Mg3.13 As2 O16 H12'
_cod_database_code               9010400
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-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
CuM1 0.00000 0.00000 0.00000 0.16800 0.00785
MgM1 0.00000 0.00000 0.00000 0.83200 0.00785
CuM2 0.48881 0.06213 0.81095 0.85100 0.00250
MgM2 0.48881 0.06213 0.81095 0.14900 0.00250
MgM3 -0.03802 0.12874 0.65934 1.00000 0.00481
As 0.37842 0.11681 0.33403 1.00000 0.00529
O1 0.33930 0.04210 0.16560 1.00000 0.00849
O2 0.61320 0.09550 0.51840 1.00000 0.00849
O3 0.10970 0.13430 0.41220 1.00000 0.00925
O4 0.43460 0.19850 0.20440 1.00000 0.00849
O5 0.15220 0.02200 0.74710 1.00000 0.00709
O6 0.82010 0.10400 0.91530 1.00000 0.00760
O7 0.31340 0.16710 0.83320 1.00000 0.00760
O8 0.12530 -0.24940 0.33380 1.00000 0.00950
H1 -0.00200 0.00600 0.70700 1.00000 0.01900
H2 0.88400 0.14600 0.00300 1.00000 0.01900
H3 0.33800 0.17700 0.97200 1.00000 0.01900
H4 0.35900 0.21400 0.76800 1.00000 0.01900
H5 0.99300 0.29100 0.19800 1.00000 0.01900
H6 0.71300 0.27020 0.17000 1.00000 0.01900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004532
