data_ScTa2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   4.61
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   99.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTa2Si
_chemical_formula_sum   'Sc1 Ta2 Si1'
_cell_volume   71.85
_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  0.96  0.3  0.68  1.0
  Ta  Ta2  1  0.24  0.3  0.27  1.0
  Ta  Ta3  1  0.15  0.0  0.28  1.0
  Si  Si1  1  0.95  0.0  0.05  1.0

data_ScTa2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.61
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   99.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTa2Si
_chemical_formula_sum   'Sc1 Ta2 Si1'
_cell_volume   71.85
_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  0.96  0.3  0.68  1.0
  Ta  Ta1  1  0.15  0.0  0.28  1.0
  Ta  Ta2  1  0.24  0.3  0.27  1.0
  Si  Si3  1  0.95  0.0  0.05  1.0

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