data_BeBi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.44
_cell_length_b   7.44
_cell_length_c   7.44
_cell_angle_alpha   30.96
_cell_angle_beta   30.96
_cell_angle_gamma   30.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeBi2Se
_chemical_formula_sum   'Be1 Bi2 Se1'
_cell_volume   96.65
_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
  Bi  Bi1  1  0.0  0.0  0.65  1.0
  Bi  Bi2  1  0.0  0.0  0.58  1.0
  Se  Se3  1  0.0  0.0  0.62  1.0

data_BeBi2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.88
_cell_length_b   3.97
_cell_length_c   7.44
_cell_angle_alpha   90.0
_cell_angle_beta   107.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeBi2Se
_chemical_formula_sum   'Be2 Bi4 Se2'
_cell_volume   193.31
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Bi  Bi1  2  0.0  0.0  0.35  1.0
  Bi  Bi2  2  0.0  0.0  0.42  1.0
  Se  Se3  2  0.0  0.0  0.38  1.0

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