data_TaV2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.6
_cell_length_b   2.6
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaV2B
_chemical_formula_sum   'Ta1 V2 B1'
_cell_volume   51.63
_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  Ta1  1  0.0  0.0  0.82  1.0
  V  V2  1  0.3  0.3  0.19  1.0
  V  V3  1  0.3  0.3  0.44  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_TaV2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaV2B
_chemical_formula_sum   'Ta2 V4 B2'
_cell_volume   103.25
_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
  Ta  Ta0  2  0.0  0.0  0.82  1.0
  V  V1  2  0.3  0.0  0.19  1.0
  V  V2  2  0.3  0.0  0.44  1.0
  B  B3  2  0.0  0.0  0.0  1.0

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