data_MgBeFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   2.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBeFe2
_chemical_formula_sum   'Mg1 Be1 Fe2'
_cell_volume   49.1
_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
  Mg  Mg3  1  0.55  0.0  0.0  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.27  0.88  0.28  1.0
  Fe  Fe2  1  0.27  0.12  0.28  1.0

data_MgBeFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.57
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   111.74
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBeFe2
_chemical_formula_sum   'Mg1 Be1 Fe2'
_cell_volume   49.1
_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
  Mg  Mg0  1  0.0  0.55  0.0  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.28  0.27  0.12  1.0
  Fe  Fe3  1  0.28  0.27  0.88  1.0

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