data_Zr2VBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2VBr
_chemical_formula_sum   'Zr2 V1 Br1'
_cell_volume   88.82
_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
  Zr  Zr2  1  0.67  0.67  0.84  1.0
  Zr  Zr3  1  0.0  0.0  0.96  1.0
  V  V1  1  0.0  0.0  0.3  1.0
  Br  Br0  1  0.67  0.67  0.83  1.0

data_Zr2VBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2VBr
_chemical_formula_sum   'Zr4 V2 Br2'
_cell_volume   177.64
_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
  Zr  Zr0  2  0.0  0.0  0.96  1.0
  Zr  Zr1  2  0.17  0.5  0.84  1.0
  V  V2  2  0.0  0.0  0.3  1.0
  Br  Br3  2  0.17  0.5  0.83  1.0

Zr Zr V Br
Zr Zr V Br 0 3 o o o 0 1 + + o 1 3 - - o 1 2 o o + 2 2 + o o 2 2 o + o 