# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'La2NiO4'
_chemical_formula_sum 'La2 Ni O4'

loop_
_publ_author_name
 'P. Odier'
 'M. Leblanc'
 'J. Choisnet'
_journal_name_full_name
;
 Materials Research Bulletin
;
_journal_volume 21
_journal_year 1986
_journal_page_first 787
_journal_page_last 796
_publ_Section_title
;
 Structural characterization of an orthorhombic form of La$_{2}$NiO$_{4}$
;

# Found in Pearson's Crystal Data - Crystal Structure Database for Inorganic Compounds, 2013

_aflow_title 'La$_{2}$NiO$_{4}$ Structure'
_aflow_proto 'A2BC4_oP28_50_ij_ac_ijm'
_aflow_params 'a,b/a,c/a,y_{3},y_{4},y_{5},y_{6},x_{7},y_{7},z_{7}'
_aflow_params_values '5.5348069961,2.26684733515,0.987895212291,0.8726,0.445,0.3867,-0.076,0.5,0.743,0.226'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'oP28'

_cell_length_a    5.5348069961
_cell_length_b    12.5465624897
_cell_length_c    5.4678093324
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 90.0000000000
 
_symmetry_space_group_name_H-M "P 2/b 2/a 2/n (origin choice 2)"
_symmetry_Int_Tables_number 50
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y+1/2,-z
3 -x+1/2,y,-z
4 -x+1/2,-y+1/2,z
5 -x,-y,-z
6 -x,y+1/2,z
7 x+1/2,-y,z
8 x+1/2,y+1/2,-z
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni1 Ni   2 a 0.25000 0.25000  0.00000 1.00000
Ni2 Ni   2 c 0.75000 0.25000  0.50000 1.00000
La1 La   4 i 0.25000 0.87260  0.00000 1.00000
O1  O    4 i 0.25000 0.44500  0.00000 1.00000
La2 La   4 j 0.25000 0.38670  0.50000 1.00000
O2  O    4 j 0.25000 -0.07600 0.50000 1.00000
O3  O    8 m 0.50000 0.74300  0.22600 1.00000
