# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral ''
_chemical_formula_sum 'Mg B2 C2'
 
loop_
_publ_author_name
 'Michael W\"{o}rle'
 'Reinhard Nesper'
_journal_name_full
;
Journal of Alloys and Compounds
;
_journal_volume 216
_journal_year 1994
_journal_page_first 75
_journal_page_last 83
_publ_Section_title
;
 MgB$_2$C$_2$, a new graphite-related refractory compound
;

_aflow_proto 'A2B2C_oC80_64_efg_efg_df' 
_aflow_params 'a,b/a,c/a,x1,y2,y3,y4,z4,y5,z5,y6,z6,x7,y7,z7,x8,y8,z8' 
_aflow_params_values '10.922,0.866233290606,0.682933528658,0.84657,0.0946,0.9271,0.5886,0.276,-0.0792,0.2314,0.27981,-0.0113,0.1278,0.3415,0.2438,0.1245,0.175,0.2231'
_aflow_Strukturbericht 'None' 
_aflow_Pearson 'oC80' 

_symmetry_space_group_name_Hall "-C 2bc 2"
_symmetry_space_group_name_H-M "C m c a"
_symmetry_Int_Tables_number 64

_cell_length_a    10.92200
_cell_length_b    9.46100
_cell_length_c    7.45900
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 90.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,-z
3 -x+1/2,y,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x,y,z
7 x+1/2,-y,z+1/2
8 x+1/2,y,-z+1/2
9 x+1/2,y+1/2,z
10 x+1/2,-y+1/2,-z
11 -x,y+1/2,-z+1/2
12 -x,-y+1/2,z+1/2
13 -x+1/2,-y+1/2,-z
14 -x+1/2,y+1/2,z
15 x,-y+1/2,z+1/2
16 x,y+1/2,-z+1/2
 
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
Mg1 Mg   8 d 0.84657 0.00000 0.00000 1.00000
B1  B    8 e 0.25000 0.09460 0.25000 1.00000
C1  C    8 e 0.25000 0.92710 0.25000 1.00000
B2  B    8 f 0.00000 0.58860 0.27600 1.00000
C2  C    8 f 0.00000 -0.07920 0.23140 1.00000
Mg2 Mg   8 f 0.00000 0.27981 -0.0113 1.00000
B3  B   16 g 0.12780 0.34150 0.24380 1.00000
C3  C   16 g 0.12450 0.17500 0.22310 1.00000
