data_TaAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   3.06
_cell_length_c   9.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAs3
_chemical_formula_sum   'Ta1 As3'
_cell_volume   78.44
_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  0.84  1.0
  As  As0  1  1.0  0.77  0.91  1.0
  As  As1  1  1.0  0.77  0.77  1.0
  As  As2  1  0.0  0.0  0.0  1.0

data_TaAs3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.06
_cell_length_b   5.3
_cell_length_c   9.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaAs3
_chemical_formula_sum   'Ta2 As6'
_cell_volume   156.87
_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  0.84  1.0
  As  As1  2  0.0  0.0  0.0  1.0
  As  As2  2  0.27  0.5  0.77  1.0
  As  As3  2  0.27  0.5  0.91  1.0

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