data_BeFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   3.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFe3
_chemical_formula_sum   'Be2 Fe6'
_cell_volume   80.34
_cell_formula_units_Z   2
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  0.42  0.4  0.96  1.0
  Be  Be1  1  0.0  0.8  0.99  1.0
  Fe  Fe2  1  0.0  0.4  0.96  1.0
  Fe  Fe3  1  0.21  0.5  0.96  1.0
  Fe  Fe4  1  0.79  0.5  0.96  1.0
  Fe  Fe5  1  0.63  0.7  0.99  1.0
  Fe  Fe6  1  0.21  0.7  0.99  1.0
  Fe  Fe7  1  0.42  0.8  0.99  1.0

data_BeFe3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.95
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BeFe3
_chemical_formula_sum   'Be2 Fe6'
_cell_volume   80.34
_cell_formula_units_Z   2
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  2  0.49  0.21  0.3  1.0
  Fe  Fe1  2  0.49  0.58  0.4  1.0
  Fe  Fe2  2  0.49  0.79  0.3  1.0
  Fe  Fe3  2  0.49  1.0  0.4  1.0

Be Be Fe Fe Fe Fe Fe Fe