data_BeFeSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.53
_cell_length_b   3.98
_cell_length_c   4.49
_cell_angle_alpha   90.0
_cell_angle_beta   101.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFeSi2
_chemical_formula_sum   'Be1 Fe1 Si2'
_cell_volume   44.2
_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  0.8  0.0  0.21  1.0
  Fe  Fe1  1  0.93  0.99  0.29  1.0
  Si  Si2  1  0.08  0.0  0.37  1.0
  Si  Si3  1  0.65  0.99  0.12  1.0

data_BeFeSi2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.53
_cell_length_b   3.98
_cell_length_c   4.49
_cell_angle_alpha   90.0
_cell_angle_beta   101.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BeFeSi2
_chemical_formula_sum   'Be1 Fe1 Si2'
_cell_volume   44.2
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.8  0.0  0.21  1.0
  Fe  Fe1  1  0.93  0.0  0.29  1.0
  Si  Si2  1  0.08  0.0  0.37  1.0
  Si  Si3  1  0.65  0.0  0.12  1.0

Be Fe Si Si
Be Fe Si Si 0 3 o - o 0 1 o - o 1 2 + + o 