data_Be2BSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   3.16
_cell_angle_alpha   99.11
_cell_angle_beta   99.11
_cell_angle_gamma   107.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2BSe
_chemical_formula_sum   'Be2 B1 Se1'
_cell_volume   45.15
_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  Be1  1  0.75  0.58  0.52  1.0
  Be  Be2  1  0.75  0.42  0.52  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.34  0.0  0.0  1.0

data_Be2BSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   3.94
_cell_length_c   3.94
_cell_angle_alpha   107.04
_cell_angle_beta   99.11
_cell_angle_gamma   99.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2BSe
_chemical_formula_sum   'Be2 B1 Se1'
_cell_volume   45.15
_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  0.52  0.75  0.42  1.0
  Be  Be1  1  0.52  0.75  0.58  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.34  0.0  1.0

Be Be B Se
Be Be B Se 0 1 o o o 2 3 o o o 