data_V2CuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.2
_cell_length_b   6.2
_cell_length_c   6.2
_cell_angle_alpha   152.12
_cell_angle_beta   140.6
_cell_angle_gamma   48.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2CuBr
_chemical_formula_sum   'V2 Cu1 Br1'
_cell_volume   70.57
_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  0.49  0.0  0.94  1.0
  V  V3  1  0.0  0.0  0.8  1.0
  Cu  Cu1  1  0.0  0.0  0.06  1.0
  Br  Br0  1  0.49  0.0  0.13  1.0

data_V2CuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   4.18
_cell_length_c   6.2
_cell_angle_alpha   109.7
_cell_angle_beta   103.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2CuBr
_chemical_formula_sum   'V2 Cu1 Br1'
_cell_volume   70.57
_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  V0  1  0.0  0.8  0.8  1.0
  V  V1  1  0.0  0.94  0.44  1.0
  Cu  Cu2  1  0.0  0.06  0.06  1.0
  Br  Br3  1  0.0  0.13  0.64  1.0

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