# CIF file# This file was generated by FINDSYM
# Harold T. Stokes, Branton J. Campbell, Dorian M. Hatch
# Brigham Young University, Provo, Utah, USA

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Be[BH4]2'
_chemical_formula_sum 'B2 Be H8'

loop_
_publ_author_name
 'D. S. Marynick'
 'W. N. Lipscomb'
_journal_name_full_name
;
 Inorganic Chemistry
;
_journal_volume 11
_journal_year 1972
_journal_page_first 820
_journal_page_last 823
_publ_Section_title
;
 Crystal structure of beryllium borohydride
;

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

_aflow_title 'Be[BH$_{4}$]$_{2}$ Structure'
_aflow_proto 'A2BC8_tI176_110_2b_b_8b'
_aflow_params 'a,c/a,x_{1},y_{1},z_{1},x_{2},y_{2},z_{2},x_{3},y_{3},z_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5},x_{6},y_{6},z_{6},x_{7},y_{7},z_{7},x_{8},y_{8},z_{8},x_{9},y_{9},z_{9},x_{10},y_{10},z_{10},x_{11},y_{11},z_{11}'
_aflow_params_values '13.62003,0.668135092213,0.5491,0.8362,0.259,0.8065,0.6386,0.3704,0.1998,0.0869,0.0,0.5687,-0.0955,0.3098,0.6012,0.7807,0.2082,0.5033,0.7931,0.3482,0.6413,0.5083,0.4159,0.8436,0.6054,0.2752,0.8374,0.7122,0.3904,0.7286,0.645,0.3515,0.815,0.5899,0.4761'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'tI176'

_symmetry_space_group_name_H-M "I 41 c d"
_symmetry_Int_Tables_number 110

_cell_length_a    13.62003
_cell_length_b    13.62003
_cell_length_c    9.10002
_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 -y,x+1/2,z+1/4
4 y,-x+1/2,z+1/4
5 -x,y,z+1/2
6 x,-y,z+1/2
7 y+1/2,x,z+1/4
8 -y+1/2,-x,z+1/4
9 x+1/2,y+1/2,z+1/2
10 -x+1/2,-y+1/2,z+1/2
11 -y+1/2,x,z+3/4
12 y+1/2,-x,z+3/4
13 -x+1/2,y+1/2,z
14 x+1/2,-y+1/2,z
15 y,x+1/2,z+3/4
16 -y,-x+1/2,z+3/4

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
B1  B  16 b 0.54910 0.83620  0.25900 1.00000
B2  B  16 b 0.80650 0.63860  0.37040 1.00000
Be1 Be 16 b 0.19980 0.08690  0.00000 1.00000
H1  H  16 b 0.56870 -0.09550 0.30980 1.00000
H2  H  16 b 0.60120 0.78070  0.20820 1.00000
H3  H  16 b 0.50330 0.79310  0.34820 1.00000
H4  H  16 b 0.64130 0.50830  0.41590 1.00000
H5  H  16 b 0.84360 0.60540  0.27520 1.00000
H6  H  16 b 0.83740 0.71220  0.39040 1.00000
H7  H  16 b 0.72860 0.64500  0.35150 1.00000
H8  H  16 b 0.81500 0.58990  0.47610 1.00000
