# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral ''
_chemical_formula_sum 'Mg2 Ni'
 
loop_
_publ_author_name
 'J. Schefer'
 'P. Fischer'
 'W. H\"{a}lg'
 'F. Stucki'
 'L. Schlapbach'
 'J. J. Didisheim'
 'K. Yvon'
 'A. F. Andresen'
_journal_name_full
;
Journal of the Less Common Metals
;
_journal_volume 74
_journal_year 1980
_journal_page_first 65
_journal_page_last 73
_publ_Section_title
;
 New structure results for hydrides and deuterides of the hydrogen storage material Mg$_2$Ni
;

# Found in  http://materials.springer.com/isp/crystallographic/docs/sd_0450086

_aflow_proto 'A2B_hP18_180_fi_bd' 
_aflow_params 'a,c/a,z3,x4' 
_aflow_params_values '5.198,2.54136206233,0.163,0.1141' 
_aflow_Strukturbericht 'C_a' 
_aflow_Pearson 'hP18' 

_symmetry_space_group_name_Hall "P 62 2c (0 0 1)"
_symmetry_space_group_name_H-M "P 62 2 2"
_symmetry_Int_Tables_number 180

_cell_length_a    5.19800
_cell_length_b    5.19800
_cell_length_c    13.21000
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 120.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x-y,x,z+1/3
3 -y,x-y,z+2/3
4 -x,-y,z
5 -x+y,-x,z+1/3
6 y,-x+y,z+2/3
7 x-y,-y,-z
8 x,x-y,-z+1/3
9 y,x,-z+2/3
10 -x+y,y,-z
11 -x,-x+y,-z+1/3
12 -y,-x,-z+2/3
 
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   3 b 0.00000 0.00000 0.50000 1.00000
Ni2 Ni   3 d 0.50000 0.00000 0.50000 1.00000
Mg1 Mg   6 f 0.50000 0.00000 0.16300 1.00000
Mg2 Mg   6 i 0.11410 0.22820 0.00000 1.00000
