#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/24/4102406.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_4102406
loop_
_publ_author_name
'Cao Wang'
'Ming-qiu Tan'
'Chun-mu Feng'
'Zhi-feng Ma'
'Shuai Jiang'
'Zhu-an Xu'
'Guang-han Cao'
'Kazuyuki Matsubayashi'
'Yoshiya Uwatoko'
_publ_section_title
;
 La2Co2Se2O3: A Quasi-Two-Dimensional Mott Insulator with Unusual Cobalt
 Spin State and Possible Orbital Ordering
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7069
_journal_page_last               7073
_journal_paper_doi               10.1021/ja1001295
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'Co2 La2 O3 Se2'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   4.0697(8)
_cell_length_b                   4.06965
_cell_length_c                   18.419(4)
_cell_volume                     305.06(9)
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\\a~1~'
_diffrn_radiation_wavelength     1.54056
_pd_block_id
2010-01-05|PHASE_01|..creator_name..|..instr_name..
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.020
_pd_meas_2theta_range_max        120.000
_pd_meas_2theta_range_min        10.000
_pd_meas_number_of_points        5501
_pd_meas_scan_method             step
_pd_phase_name                   La2Co2Se2O3
_pd_proc_ls_prof_R_factor        0.034
_pd_proc_ls_prof_wR_expected     0.037
_pd_proc_ls_prof_wR_factor       0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.42
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_constraints    0
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            ja1001295_si_001_2.cif
_cod_data_source_block           RIETAN_phase_1
_cod_original_cell_volume        305.1(1)
_cod_original_formula_sum        'La2 Co2 Se2 O3'
_cod_database_code               4102406
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -y,x,z
4 y,-x,z
5 -x,y,-z
6 x,-y,-z
7 y,x,-z
8 -y,-x,-z
9 -x,-y,-z
10 x,y,-z
11 y,-x,-z
12 -y,x,-z
13 x,-y,z
14 -x,y,z
15 -y,-x,z
16 y,x,z
17 x+1/2,y+1/2,z+1/2
18 -x+1/2,-y+1/2,z+1/2
19 -y+1/2,x+1/2,z+1/2
20 y+1/2,-x+1/2,z+1/2
21 -x+1/2,y+1/2,-z+1/2
22 x+1/2,-y+1/2,-z+1/2
23 y+1/2,x+1/2,-z+1/2
24 -y+1/2,-x+1/2,-z+1/2
25 -x+1/2,-y+1/2,-z+1/2
26 x+1/2,y+1/2,-z+1/2
27 y+1/2,-x+1/2,-z+1/2
28 -y+1/2,x+1/2,-z+1/2
29 x+1/2,-y+1/2,z+1/2
30 -x+1/2,y+1/2,z+1/2
31 -y+1/2,-x+1/2,z+1/2
32 y+1/2,x+1/2,z+1/2
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
O1 4 1.0 0.5 0.0 0.25 Biso 0.8(3) O2-
O2 2 1.0 0.5 0.5 0.0 Biso 1.2(4) O2-
Se 4 1.0 0.0 0.0 0.09533(7) Biso 0.2(2) Se
Co 4 1.0 0.5 0.0 0.0 Biso 0.3(2) Co2+
La 4 1.0 0.5 0.5 0.18370(5) Biso 0.2(2) La3+
