data_BeFe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFe2Br
_chemical_formula_sum   'Be1 Fe2 Br1'
_cell_volume   46.85
_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
  Fe  Fe2  1  0.45  0.45  0.41  1.0
  Fe  Fe3  1  0.45  0.45  0.18  1.0
  Br  Br1  1  0.0  0.0  0.79  1.0

data_BeFe2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeFe2Br
_chemical_formula_sum   'Be2 Fe4 Br2'
_cell_volume   93.7
_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
  Fe  Fe1  2  0.45  0.0  0.18  1.0
  Fe  Fe2  2  0.45  0.0  0.41  1.0
  Br  Br3  2  0.0  0.0  0.79  1.0

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