data_VFe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   3.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VFe2Br
_chemical_formula_sum   'V1 Fe2 Br1'
_cell_volume   58.41
_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
  V  V3  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.23  0.03  0.51  1.0
  Fe  Fe2  1  0.23  0.97  0.51  1.0
  Br  Br0  1  0.46  0.0  0.0  1.0

data_VFe2Br
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.64
_cell_length_b   3.02
_cell_length_c   4.64
_cell_angle_alpha   90.0
_cell_angle_beta   116.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   VFe2Br
_chemical_formula_sum   'V1 Fe2 Br1'
_cell_volume   58.41
_cell_formula_units_Z   1
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
  V  V0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.23  0.5  0.03  1.0
  Fe  Fe2  1  0.23  0.5  0.97  1.0
  Br  Br3  1  0.46  0.0  0.0  1.0

V Fe Fe Br