data_V2FeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   137.3
_cell_angle_beta   137.3
_cell_angle_gamma   61.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2FeBr
_chemical_formula_sum   'V2 Fe1 Br1'
_cell_volume   53.02
_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  V2  1  0.78  0.0  0.09  1.0
  V  V3  1  0.0  0.78  0.09  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.19  1.0

data_V2FeBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   120.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   V2FeBr
_chemical_formula_sum   'V4 Fe2 Br2'
_cell_volume   106.04
_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
  V  V0  4  0.3  0.39  0.68  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.31  0.5  0.81  1.0

V V Fe Br
V V Fe Br 0 3 + o o 1 3 o + o 2 3 o o o 