data_VCr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   8.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCr2Br
_chemical_formula_sum   'V1 Cr2 Br1'
_cell_volume   58.86
_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
  Cr  Cr1  1  0.51  0.0  0.26  1.0
  Cr  Cr2  1  0.51  0.0  0.82  1.0
  Br  Br0  1  0.0  0.0  0.04  1.0

data_VCr2Br
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.85
_cell_length_b   8.08
_cell_length_c   2.85
_cell_angle_alpha   90.0
_cell_angle_beta   115.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   VCr2Br
_chemical_formula_sum   'V1 Cr2 Br1'
_cell_volume   58.86
_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
  Cr  Cr1  1  0.5  0.18  0.0  1.0
  Cr  Cr2  1  0.5  0.74  0.0  1.0
  Br  Br3  1  0.0  0.96  0.0  1.0

V Cr Cr Br