data_Sc2TaAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   147.82
_cell_angle_beta   126.2
_cell_angle_gamma   64.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TaAg
_chemical_formula_sum   'Sc2 Ta1 Ag1'
_cell_volume   80.79
_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  0.59  0.0  0.36  1.0
  Sc  Sc2  1  0.0  0.6  0.51  1.0
  Ta  Ta3  1  0.0  0.0  0.87  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_Sc2TaAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.2
_cell_length_c   5.75
_cell_angle_alpha   116.9
_cell_angle_beta   106.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TaAg
_chemical_formula_sum   'Sc2 Ta1 Ag1'
_cell_volume   80.79
_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  0.23  0.64  0.23  1.0
  Sc  Sc1  1  0.49  0.09  0.09  1.0
  Ta  Ta2  1  0.13  0.13  0.13  1.0
  Ag  Ag3  1  0.0  0.0  0.0  1.0

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