#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/20/9012071.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_9012071
loop_
_publ_author_name
'Larranaga, A.'
'Mesa, J. L.'
'Pizarro, J. L.'
'Pena, A.'
'Chapman, J. P.'
'Arriortua, M. I.'
'Rojo, T.'
_publ_section_title
;
 Thermal, spectroscopic and magnetic properties of the CoxNi1-x(SeO3)*2H2O
 (x = 0, 0.4, 1) phases crystal structure of Co0.4Ni0.6(SeO3)*2H2O
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              781
_journal_page_last               793
_journal_paper_doi               10.1016/j.materresbull.2005.02.005
_journal_volume                  40
_journal_year                    2005
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Co0.4 H4 Ni0.6 O5 Se'
_chemical_name_mineral           Ahlfeldite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.927
_cell_angle_gamma                90
_cell_length_a                   6.4681
_cell_length_b                   8.7816
_cell_length_c                   7.5668
_cell_formula_units_Z            4
_cell_volume                     424.590
_database_code_amcsd             0014382
_exptl_crystal_density_diffrn    3.469
_cod_original_formula_sum        '(Ni.6 Co.4) Se O5 H4'
_cod_database_code               9012071
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-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
Ni -0.35030 0.13800 0.98200 0.60000 0.00800
Co -0.35030 0.13800 0.98200 0.40000 0.00800
Se 0.10250 0.15230 0.83710 1.00000 0.00800
O1 0.17390 0.32540 0.76520 1.00000 0.01200
O2 -0.04080 0.19940 0.99750 1.00000 0.01300
O3 0.32790 0.09240 0.96670 1.00000 0.01100
O4w 0.11580 0.43490 0.20670 1.00000 0.01400
O5w -0.41850 0.35920 0.92190 1.00000 0.01500
H1 0.07200 0.36500 0.13200 1.00000 0.02800
H2 0.00900 0.50100 0.19800 1.00000 0.02800
H3 -0.33900 0.42500 0.86900 1.00000 0.02800
H4 -0.55400 0.36800 0.87900 1.00000 0.02800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014382
