data_BaBeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27
_cell_length_b   3.57
_cell_length_c   7.03
_cell_angle_alpha   90.0
_cell_angle_beta   95.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBeSe2
_chemical_formula_sum   'Ba1 Be1 Se2'
_cell_volume   106.87
_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
  Ba  Ba0  1  0.82  0.0  0.5  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.94  0.79  0.55  1.0
  Se  Se3  1  0.7  0.79  0.45  1.0

data_BaBeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   4.27
_cell_length_c   7.03
_cell_angle_alpha   95.12
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBeSe2
_chemical_formula_sum   'Ba1 Be1 Se2'
_cell_volume   106.87
_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
  Ba  Ba0  1  0.0  0.18  0.5  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.21  0.06  0.45  1.0
  Se  Se3  1  0.21  0.3  0.55  1.0

Ba Be Se Se