data_BeSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSe3
_chemical_formula_sum   'Be1 Se3'
_cell_volume   77.44
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Be  Be0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.0  0.0  0.91  1.0
  Se  Se2  1  0.69  0.98  0.32  1.0
  Se  Se3  1  0.69  0.98  0.5  1.0

data_BeSe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSe3
_chemical_formula_sum   'Be1 Se3'
_cell_volume   77.44
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Be  Be0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.0  0.0  0.91  1.0
  Se  Se2  1  0.69  0.98  0.32  1.0
  Se  Se3  1  0.69  0.98  0.5  1.0

Be Se Se Se
Be Se Se Se 0 1 o o - 2 3 o o o 