#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:10:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179442 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/39/4333900.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_4333900
loop_
_publ_author_name
'Andrew J. Tuxworth'
'Emma E. McCabe'
'David G. Free'
'Stewart J. Clark'
'John S. O. Evans'
_publ_section_title
;
 Structural Characterization and Physical Properties of the New Transition
 Metal Oxyselenide La2O2ZnSe2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2078
_journal_page_last               2085
_journal_paper_doi               10.1021/ic302484x
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'La2 O2 Se2 Zn'
_space_group_IT_number           64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   22.93317(21)
_cell_length_b                   17.800426(57)
_cell_length_c                   5.732410(58)
_cell_volume                     2340.09(3)
_cod_data_source_file            ic302484x_si_002.cif
_cod_data_source_block           La2O2Se2Zn
_cod_original_cell_volume        2340.086(33)
_cod_database_code               4333900
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y+1/2, z+1/2 '
'-x, y, z '
'-x, y+1/2, -z+1/2 '
'x, -y, -z '
'x, -y+1/2, z+1/2 '
'-x, -y, -z '
'x, y+1/2, -z+1/2 '
'x+1/2, y+1/2, z '
'-x+1/2, -y, z+1/2 '
'-x+1/2, y+1/2, z '
'-x+1/2, y, -z+1/2 '
'x+1/2, -y+1/2, -z '
'x+1/2, -y, z+1/2 '
'-x+1/2, -y+1/2, -z '
'x+1/2, y, -z+1/2 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
La1 La 0 0.25 0.18113(31) 0.25 1 0.267(87)
La2 La 0 0 -0.17850(28) -0.22286(64) 1 0.158(72)
La3 La 0 -0.37455(19) 0.31853(19) 0.26742(45) 1 0.270(61)
Zn1 Zn 0 -0.42982(27) 0 0 1 0.90(11)
Zn2 Zn 0 -0.18926(50) 0 0 1 0.401(77)
Se1 Se 0 0.25 0.41737(65) 0.25 1 0.60(12)
Se2 Se 0 0 -0.41478(41) -0.21089(87) 1 0.715(98)
Se3 Se 0 -0.37346(27) 0.08353(38) 0.26001(58) 1 0.448(68)
O1 O 0 -0.31212(51) 0.24693(21) 0.5032(18) 1 0.664(80)
O2 O 0 0.43757(44) 0.24871(35) 0.52431(85) 1 0.260(65)
