data_Na2BSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   134.49
_cell_angle_beta   134.49
_cell_angle_gamma   66.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2BSe
_chemical_formula_sum   'Na2 B1 Se1'
_cell_volume   77.5
_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
  Na  Na1  1  0.08  0.0  0.25  1.0
  Na  Na2  1  0.0  0.0  0.49  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.08  0.25  1.0

data_Na2BSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   5.37
_cell_angle_alpha   112.76
_cell_angle_beta   112.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2BSe
_chemical_formula_sum   'Na2 B1 Se1'
_cell_volume   77.5
_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
  Na  Na0  1  0.51  0.0  0.51  1.0
  Na  Na1  1  0.75  0.0  0.83  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.83  0.08  0.83  1.0

Na Na B Se
Na Na B Se 0 3 o o o 0 1 o o o 0 2 o o o 1 3 o o o 2 3 o o o 