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#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/50/1535022.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1535022
loop_
_publ_author_name
'Solov'eva, L.P.'
'Tsybulya, S.V.'
'Zabolotnyi, V.A.'
'Pal'chik, N.A.'
_publ_section_title
;
 Determination and refinement of the structure of the kuznetsovite mineral
 from powder diffraction data
;
_journal_name_full               Kristallografiya
_journal_page_first              1292
_journal_page_last               1294
_journal_volume                  36
_journal_year                    1991
_chemical_formula_sum            'As Cl Hg3 O4'
_chemical_name_systematic        'Hg (Hg2) (As O4) Cl'
_space_group_IT_number           198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4013
_cell_length_b                   8.4013
_cell_length_c                   8.4013
_cell_volume                     592.979
_citation_journal_id_ASTM        KRISAJ
_cod_data_source_file            Soloveva_KRISAJ_1991_1193.cif
_cod_data_source_block           As1Cl1Hg3O4
_cod_original_cell_volume        592.9793
_cod_original_formula_sum        'As1 Cl1 Hg3 O4'
_cod_database_code               1535022
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
z,x,y
-z+1/2,-x,y+1/2
z+1/2,-x+1/2,-y
-z,x+1/2,-y+1/2
y,z,x
y+1/2,-z+1/2,-x
-y,z+1/2,-x+1/2
-y+1/2,-z,x+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cl1 Cl-1 0.7302 0.7302 0.7302 1 0.0
Hg1 Hg+1 0.8581 0.4457 0.5992 0.87 0.0
Hg2 Hg+2 0.2397 0.421 0.6474 0.13 0.0
O2 O-2 0.618 0.573 0.364 1 0.0
O1 O-2 0.37 0.37 0.37 1 0.0
As1 As+5 0.4884 0.4884 0.4884 1 0.0
