# CIF file 
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'H'
_chemical_formula_sum 'H'

loop_
_publ_author_name
 'C. J. Pickard'
 'R. J. Needs'
_journal_name_full_name
;
 Nature Physics
;
_journal_volume 3
_journal_year 2007
_journal_page_first 473
_journal_page_last 476
_publ_Section_title
;
 Structure of phase III of solid hydrogen
;

_aflow_title 'H-III (300~GPa) Structure'
_aflow_proto 'A_mC24_15_2e2f'
_aflow_params 'a,b/a,c/a,\beta,y_{1},y_{2},x_{3},y_{3},z_{3},x_{4},y_{4},z_{4}'
_aflow_params_values '4.939,0.569143551326,0.838023891476,142.47,0.1012,0.3684,0.226,0.0672,0.2464,0.3443,0.1958,0.2227'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'mC24'

_symmetry_space_group_name_H-M "C 1 2/c 1"
_symmetry_Int_Tables_number 15
 
_cell_length_a    4.93900
_cell_length_b    2.81100
_cell_length_c    4.13900
_cell_angle_alpha 90.00000
_cell_angle_beta  142.47000
_cell_angle_gamma 90.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-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
H1 H   4 e 0.00000 0.10120 0.25000 1.00000
H2 H   4 e 0.00000 0.36840 0.25000 1.00000
H3 H   8 f 0.22600 0.06720 0.24640 1.00000
H4 H   8 f 0.34430 0.19580 0.22270 1.00000
