data_BeGaFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   4.25
_cell_angle_alpha   102.84
_cell_angle_beta   102.84
_cell_angle_gamma   33.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGaFe2
_chemical_formula_sum   'Be1 Ga1 Fe2'
_cell_volume   45.61
_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  0.14  0.0  0.96  1.0
  Ga  Ga3  1  0.7  0.0  0.08  1.0
  Fe  Fe1  1  0.09  0.0  0.08  1.0
  Fe  Fe2  1  0.39  0.0  0.08  1.0

data_BeGaFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.59
_cell_length_b   4.25
_cell_length_c   4.46
_cell_angle_alpha   102.84
_cell_angle_beta   106.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGaFe2
_chemical_formula_sum   'Be1 Ga1 Fe2'
_cell_volume   45.61
_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  0.96  0.14  1.0
  Ga  Ga1  1  0.0  0.08  0.7  1.0
  Fe  Fe2  1  0.0  0.08  0.39  1.0
  Fe  Fe3  1  0.0  0.08  0.09  1.0

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