data_TaIn2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72
_cell_length_b   7.72
_cell_length_c   7.72
_cell_angle_alpha   157.1
_cell_angle_beta   148.07
_cell_angle_gamma   39.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaIn2As
_chemical_formula_sum   'Ta1 In2 As1'
_cell_volume   94.4
_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  0.26  1.0
  In  In1  1  0.53  0.0  0.59  1.0
  In  In2  1  0.0  0.12  0.67  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_TaIn2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.24
_cell_length_c   7.72
_cell_angle_alpha   105.96
_cell_angle_beta   101.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaIn2As
_chemical_formula_sum   'Ta1 In2 As1'
_cell_volume   94.4
_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  Ta0  1  0.74  0.74  0.74  1.0
  In  In1  1  0.33  0.45  0.45  1.0
  In  In2  1  0.94  0.41  0.94  1.0
  As  As3  1  0.0  0.0  0.0  1.0

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