data_TaBAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   6.87
_cell_angle_alpha   27.14
_cell_angle_beta   27.14
_cell_angle_gamma   27.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBAs2
_chemical_formula_sum   'Ta1 B1 As2'
_cell_volume   59.52
_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  Ta3  1  0.0  0.0  0.92  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.27  1.0
  As  As1  1  0.0  0.0  0.57  1.0

data_TaBAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.58
_cell_length_b   3.22
_cell_length_c   6.87
_cell_angle_alpha   90.0
_cell_angle_beta   105.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaBAs2
_chemical_formula_sum   'Ta2 B2 As4'
_cell_volume   119.04
_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  0.08  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  As  As2  2  -0.0  0.0  0.73  1.0
  As  As3  2  -0.0  0.0  0.43  1.0

Ta B As As