data_Ta2VB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   4.45
_cell_angle_alpha   125.41
_cell_angle_beta   125.41
_cell_angle_gamma   80.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2VB
_chemical_formula_sum   'Ta2 V1 B1'
_cell_volume   56.51
_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  0.04  0.0  0.69  1.0
  Ta  Ta2  1  0.0  0.04  0.69  1.0
  V  V3  1  0.0  0.0  0.39  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ta2VB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   4.45
_cell_angle_alpha   90.0
_cell_angle_beta   130.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2VB
_chemical_formula_sum   'Ta4 V2 B2'
_cell_volume   113.02
_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  4  0.48  0.48  0.65  1.0
  V  V1  2  0.0  0.0  0.39  1.0
  B  B2  2  0.0  0.0  0.0  1.0

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