annotate test-data/1667441.cif @ 1:8ee2cc3374fe draft

planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2

####################################################################### 
# 
# 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.	2024-02-15 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