#------------------------------------------------------------------------------
#$Date: 2015-10-11 13:44:18 +0200 (Sun, 11 Oct 2015) $
#$Revision: 165641 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/74/1537462.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_1537462
loop_
_publ_author_name
'Jandali, M.Z.'
'Eulenberger, G.'
'Hahn, H.'
_publ_section_title
;
 Die Kristallstrukturen von Hg2 P2 S6 und Hg2 P2 Se6
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              105
_journal_page_last               118
_journal_volume                  447
_journal_year                    1978
_chemical_formula_sum            'Hg2 P2 Se6'
_chemical_name_systematic        'Hg2 (P2 Se6)'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.47
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.545
_cell_length_b                   11.377
_cell_length_c                   13.61
_cell_volume                     1002.381
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Jandali_ZAACAB_1978_876.cif
_cod_data_source_block           Hg2P2Se6
_cod_database_code               1537462
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z-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
P1 P+4 0.2076 0.2669 0.4128 1 0.0
Se1 Se-2 0.3841 0.419 0.3782 1 0.0
Se3 Se-2 0.3714 0.8034 0.3883 1 0.0
Hg1 Hg+2 0.3231 0.0957 0.0701 1 0.0
Se2 Se-2 0.2161 0.6077 0.1564 1 0.0
