#------------------------------------------------------------------------------
#$Date: 2016-11-27 21:25:27 +0200 (Sun, 27 Nov 2016) $
#$Revision: 188714 $
#$URL: file:///home/coder/svn-repositories/cod/cif/6/00/01/6000134.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_6000134
loop_
_publ_author_name
'Chen, Z.'
'Wang, R.-J.'
_publ_section_title
;
 Crystal structures and semiconductor properties of alkaline metal
 selenides MHgSbSe₃ (M = K, Rb, Cs)
;
_journal_issue                   3
_journal_name_full               'Acta Chimica Sinica'
_journal_page_first              326
_journal_page_last               331
_journal_volume                  58
_journal_year                    2000
_chemical_formula_sum            'Hg K Sb Se3'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   19.4820
_cell_length_b                   8.5230
_cell_length_c                   9.8300
_cell_volume                     1632.22
_refine_ls_R_factor_all          0.077
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_all         0.118
_cod_duplicate_entry             1520940
_cod_database_code               6000134
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Hg(1) Hg 0.35051(4) 0.49691(12) 0.44455(7) 0.0324(2)
Sb(1) Sb 0.5073(1) 0.25 0.4565(2) 0.0266(5)
Sb(2) Sb 0.2460(1) 0.25 0.6747(2) 0.0268(5)
Se(1) Se 0.3976(2) 0.25 0.3015(3) 0.0258(8)
Se(2) Se 0.3735(2) 0.75 0.2858(3) 0.0258(8)
Se(3) Se 0.2211(1) 0.4814(3) 0.5162(2) 0.0292(5)
Se(4) Se 0.4288(1) 0.5218(3) 0.6628(2) 0.0326(6)
K(1) K 0.2102(4) 0.25 0.2395(6) 0.037(2)
K(2A) K 0.5 0 0 0.22(2)
K(2B) K 0.434(3) 0.25 0.947(6) 0.22(2)
K(2C) K 0.501(4) 0.25 -0.013(6) 0.22(2)
