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####################################################################### | ||
# | ||
# This file contains crystal structure data downloaded from the | ||
# Cambridge Structural Database (CSD) hosted by the Cambridge | ||
# Crystallographic Data Centre (CCDC) in cooperation with FIZ Karlsruhe. | ||
# | ||
# Please note that these data are only for research purposes or private use. | ||
# For detailed information please see under Terms & Conditions. | ||
# Full information about CCDC and FIZ Karlsruhe data access policies and | ||
# citation guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 | ||
# | ||
# Audit and citation data items may have been added by FIZ Karlsruhe. | ||
# Please retain this information to preserve the provenance of | ||
# this file and to allow appropriate attribution of the data. | ||
# | ||
####################################################################### | ||
|
||
data_150259-ICSD | ||
_database_code_depnum_ccdc_archive 'CCDC 1667441' | ||
loop_ | ||
_citation_id | ||
_citation_doi | ||
_citation_year | ||
1 10.1006/jssc.2001.9440 2002 | ||
_audit_update_record | ||
; | ||
2018-02-27 deposited with the CCDC. 2024-01-08 downloaded from the CCDC. | ||
; | ||
_database_code_ICSD 150259 | ||
_chemical_name_systematic 'Lanthanum Manganate' | ||
_chemical_formula_sum 'La1 Mn1 O3' | ||
_cell_length_a 5.486 | ||
_cell_length_b 7.761 | ||
_cell_length_c 5.487 | ||
_cell_angle_alpha 90 | ||
_cell_angle_beta 90 | ||
_cell_angle_gamma 90.01 | ||
_cell_volume 233.62 | ||
_cell_formula_units_Z 4 | ||
_symmetry_space_group_name_H-M 'I 1 1 2/b' | ||
_symmetry_Int_Tables_number 15 | ||
_symmetry_cell_setting monoclinic | ||
_refine_ls_R_factor_all 0.03 | ||
loop_ | ||
_symmetry_equiv_pos_site_id | ||
_symmetry_equiv_pos_as_xyz | ||
1 '-x, -y+1/2, z' | ||
2 'x, y+1/2, -z' | ||
3 '-x, -y, -z' | ||
4 'x, y, z' | ||
5 '-x+1/2, -y, z+1/2' | ||
6 'x+1/2, y, -z+1/2' | ||
7 '-x+1/2, -y+1/2, -z+1/2' | ||
8 '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 | ||
La1 La3+ 0 0.25 0.5052 | ||
Mn1 Mn3+ 0 0 0 | ||
O1 O2- 0 0.25 0.0015 | ||
O2 O2- 0.2682 0.0015 0.2427 | ||
|
||
#End of data_150259-ICSD |
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