data_ScTaAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   130.88
_cell_angle_beta   116.37
_cell_angle_gamma   84.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTaAs2
_chemical_formula_sum   'Sc1 Ta1 As2'
_cell_volume   72.13
_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
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.56  1.0
  As  As0  1  1.0  0.0  0.76  1.0
  As  As1  1  0.0  0.53  0.8  1.0

data_ScTaAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.0
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   63.63
_cell_angle_beta   65.44
_cell_angle_gamma   65.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTaAs2
_chemical_formula_sum   'Sc1 Ta1 As2'
_cell_volume   72.13
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.56  0.0  0.44  1.0
  As  As2  1  0.76  1.0  0.24  1.0
  As  As3  1  0.8  0.0  0.73  1.0

Sc Ta As As