data_SrScTa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.05
_cell_length_b   11.05
_cell_length_c   11.05
_cell_angle_alpha   16.15
_cell_angle_beta   16.15
_cell_angle_gamma   16.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrScTa2
_chemical_formula_sum   'Sr1 Sc1 Ta2'
_cell_volume   90.95
_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
  Sr  Sr1  1  0.0  0.0  0.35  1.0
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.0  0.0  0.31  1.0
  Ta  Ta3  1  0.0  0.0  0.4  1.0

data_SrScTa2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.38
_cell_length_b   3.1
_cell_length_c   11.05
_cell_angle_alpha   90.0
_cell_angle_beta   99.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrScTa2
_chemical_formula_sum   'Sr2 Sc2 Ta4'
_cell_volume   181.89
_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
  Sr  Sr0  2  0.0  0.0  0.65  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  Ta  Ta2  2  0.0  0.0  0.6  1.0
  Ta  Ta3  2  0.0  0.0  0.69  1.0

Sr Sc Ta Ta
Sr Sc Ta Ta 0 2 o o o 0 3 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o o o 