data_Sc2TaAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.01
_cell_length_b   9.01
_cell_length_c   9.01
_cell_angle_alpha   20.84
_cell_angle_beta   20.84
_cell_angle_gamma   20.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TaAs
_chemical_formula_sum   'Sc2 Ta1 As1'
_cell_volume   80.94
_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  Sc1  1  0.0  0.0  0.62  1.0
  Sc  Sc2  1  0.0  0.0  0.8  1.0
  Ta  Ta3  1  0.0  0.0  0.21  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Sc2TaAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.64
_cell_length_b   3.26
_cell_length_c   9.01
_cell_angle_alpha   90.0
_cell_angle_beta   102.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2TaAs
_chemical_formula_sum   'Sc4 Ta2 As2'
_cell_volume   161.88
_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
  Sc  Sc0  2  0.0  0.0  0.2  1.0
  Sc  Sc1  2  0.0  0.0  0.38  1.0
  Ta  Ta2  2  0.0  0.0  0.79  1.0
  As  As3  2  0.0  0.0  0.0  1.0

Sc Sc Ta As