data_VCoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   4.02
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   95.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCoBr2
_chemical_formula_sum   'V1 Co1 Br2'
_cell_volume   72.73
_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
  Co  Co2  1  0.39  0.0  0.75  1.0
  Br  Br0  1  0.68  0.01  0.39  1.0
  Br  Br1  1  0.11  0.01  0.12  1.0

data_VCoBr2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.28
_cell_length_b   4.02
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   95.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   VCoBr2
_chemical_formula_sum   'V1 Co1 Br2'
_cell_volume   72.73
_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
  Co  Co1  1  0.39  0.0  0.75  1.0
  Br  Br2  1  0.11  0.0  0.12  1.0
  Br  Br3  1  0.68  0.0  0.39  1.0

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