data_Ta2VAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.98
_cell_length_b   7.98
_cell_length_c   7.98
_cell_angle_alpha   23.13
_cell_angle_beta   23.13
_cell_angle_gamma   23.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2VAs
_chemical_formula_sum   'Ta2 V1 As1'
_cell_volume   68.86
_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  0.51  1.0
  Ta  Ta2  1  0.0  0.0  0.79  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.65  1.0

data_Ta2VAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.54
_cell_length_b   3.2
_cell_length_c   7.98
_cell_angle_alpha   90.0
_cell_angle_beta   103.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2VAs
_chemical_formula_sum   'Ta4 V2 As2'
_cell_volume   137.72
_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  0.21  1.0
  Ta  Ta1  2  0.0  0.0  0.49  1.0
  V  V2  2  0.0  0.0  0.0  1.0
  As  As3  2  0.0  0.0  0.35  1.0

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