data_Ta2AgAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.88
_cell_length_b   9.88
_cell_length_c   9.88
_cell_angle_alpha   17.28
_cell_angle_beta   17.28
_cell_angle_gamma   17.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2AgAs
_chemical_formula_sum   'Ta2 Ag1 As1'
_cell_volume   74.15
_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  Ta2  1  0.0  0.0  0.06  1.0
  Ta  Ta3  1  0.0  0.0  0.86  1.0
  Ag  Ag0  1  0.0  0.0  0.58  1.0
  As  As1  1  0.0  0.0  0.45  1.0

data_Ta2AgAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.14
_cell_length_b   2.97
_cell_length_c   9.88
_cell_angle_alpha   90.0
_cell_angle_beta   99.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2AgAs
_chemical_formula_sum   'Ta4 Ag2 As2'
_cell_volume   148.3
_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  0.14  1.0
  Ta  Ta1  2  0.0  0.0  0.94  1.0
  Ag  Ag2  2  0.0  0.0  0.42  1.0
  As  As3  2  0.0  0.0  0.55  1.0

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