data_BeFe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   5.87
_cell_angle_alpha   104.56
_cell_angle_beta   104.56
_cell_angle_gamma   56.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFe2Br
_chemical_formula_sum   'Be1 Fe2 Br1'
_cell_volume   58.87
_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  0.34  0.0  0.81  1.0
  Fe  Fe3  1  0.22  0.0  0.82  1.0
  Br  Br1  1  0.28  0.0  0.81  1.0

data_BeFe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   3.54
_cell_length_c   5.87
_cell_angle_alpha   104.56
_cell_angle_beta   90.0
_cell_angle_gamma   118.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFe2Br
_chemical_formula_sum   'Be1 Fe2 Br1'
_cell_volume   58.87
_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  Fe1  1  0.0  0.66  0.19  1.0
  Fe  Fe2  1  0.0  0.78  0.18  1.0
  Br  Br3  1  0.0  0.72  0.19  1.0

Be Fe Fe Br