data_BeGaFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.04
_cell_length_b   8.04
_cell_length_c   8.04
_cell_angle_alpha   18.65
_cell_angle_beta   18.65
_cell_angle_gamma   18.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGaFe2
_chemical_formula_sum   'Be1 Ga1 Fe2'
_cell_volume   46.44
_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  0.0  0.0  0.0  1.0
  Ga  Ga3  1  0.0  0.0  0.85  1.0
  Fe  Fe1  1  0.0  0.0  0.63  1.0
  Fe  Fe2  1  0.0  0.0  0.06  1.0

data_BeGaFe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.51
_cell_length_b   2.61
_cell_length_c   8.04
_cell_angle_alpha   90.0
_cell_angle_beta   100.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeGaFe2
_chemical_formula_sum   'Be2 Ga2 Fe4'
_cell_volume   92.88
_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
  Be  Be0  2  0.0  0.0  0.0  1.0
  Ga  Ga1  2  0.0  0.0  0.15  1.0
  Fe  Fe2  2  0.0  0.0  0.37  1.0
  Fe  Fe3  2  0.0  0.0  0.94  1.0

Be Ga Fe Fe
Be Ga Fe Fe 0 3 o o o 0 1 o o - 1 2 o o o 