data_Sc2BSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   6.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2BSe
_chemical_formula_sum   'Sc2 B1 Se1'
_cell_volume   69.62
_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
  Sc  Sc1  1  0.94  0.0  0.53  1.0
  Sc  Sc2  1  0.94  0.0  0.37  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.45  1.0

data_Sc2BSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   6.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2BSe
_chemical_formula_sum   'Sc2 B1 Se1'
_cell_volume   69.62
_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
  Sc  Sc0  1  0.94  0.0  0.37  1.0
  Sc  Sc1  1  0.94  0.0  0.53  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.45  1.0

Sc Sc B Se