data_TaVBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   6.48
_cell_angle_alpha   97.58
_cell_angle_beta   97.58
_cell_angle_gamma   39.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaVBr2
_chemical_formula_sum   'Ta1 V1 Br2'
_cell_volume   95.52
_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
  Ta  Ta2  1  0.94  0.0  0.72  1.0
  V  V3  1  0.71  0.0  0.12  1.0
  Br  Br0  1  0.04  0.0  0.67  1.0
  Br  Br1  1  0.54  0.0  0.12  1.0

data_TaVBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.82
_cell_length_c   6.48
_cell_angle_alpha   97.58
_cell_angle_beta   90.0
_cell_angle_gamma   109.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaVBr2
_chemical_formula_sum   'Ta1 V1 Br2'
_cell_volume   95.52
_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
  Ta  Ta0  1  0.0  0.06  0.28  1.0
  V  V1  1  0.0  0.29  0.88  1.0
  Br  Br2  1  0.0  0.46  0.88  1.0
  Br  Br3  1  0.0  0.96  0.33  1.0

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