data_ZrV2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   146.26
_cell_angle_beta   134.11
_cell_angle_gamma   58.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrV2Br
_chemical_formula_sum   'Zr1 V2 Br1'
_cell_volume   68.56
_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  Zr3  1  0.0  0.0  0.87  1.0
  V  V1  1  0.0  0.17  0.41  1.0
  V  V2  1  0.62  0.0  0.46  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_ZrV2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.35
_cell_length_c   5.58
_cell_angle_alpha   112.95
_cell_angle_beta   106.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrV2Br
_chemical_formula_sum   'Zr1 V2 Br1'
_cell_volume   68.56
_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  Zr0  1  0.0  0.87  0.87  1.0
  V  V1  1  0.0  0.46  0.85  1.0
  V  V2  1  0.83  0.23  0.23  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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