[Wien] Problems in generating case.struct using shell script and overlapping of spheres with error in lapw1

[Ghosh SUDDHASATTWA]

Try this out 

data_4295502117_1_2

_chemical_formula_sum 'Bi2 Se3'

_symmetry_cell_setting trigonal

_symmetry_space_group_name_H-M 'R-3m'

_symmetry_Int_Tables_number 166

_cell_length_a 4.15

_cell_length_b 4.15

_cell_length_c 29

_cell_angle_alpha 90

_cell_angle_beta 90

_cell_angle_gamma 120

_cell_volume 432.54

_cell_formula_units_Z 3

loop_

_atom_site_label

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_type_symbol

_atom_site_occupancy

Se1 0 0 0 Se 1.0

Bi 0 0 0.399 Bi 1.0

Se2 0 0 0.206 Se 1.0

 

Taken from AtomWork NIMS 

 

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