data_Fe2BSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   31.71
_cell_angle_beta   31.71
_cell_angle_gamma   31.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2BSe
_chemical_formula_sum   'Fe2 B1 Se1'
_cell_volume   46.03
_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
  Fe  Fe1  1  0.0  0.0  0.54  1.0
  Fe  Fe2  1  0.0  0.0  0.76  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.15  1.0

data_Fe2BSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.42
_cell_length_b   3.13
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   108.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe2BSe
_chemical_formula_sum   'Fe4 B2 Se2'
_cell_volume   92.06
_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
  Fe  Fe0  2  -0.0  0.0  0.46  1.0
  Fe  Fe1  2  -0.0  0.0  0.24  1.0
  B  B2  2  0.0  0.0  0.0  1.0
  Se  Se3  2  0.0  0.0  0.85  1.0

Fe Fe B Se
Fe Fe B Se 0 1 o o o 1 2 o o + 2 3 o o o 