data_ZrScTa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   2.91
_cell_angle_alpha   99.23
_cell_angle_beta   99.23
_cell_angle_gamma   118.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScTa2
_chemical_formula_sum   'Zr1 Sc1 Ta2'
_cell_volume   80.71
_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
  Zr  Zr3  1  0.94  0.0  0.0  1.0
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.01  0.48  0.38  1.0
  Ta  Ta2  1  0.01  0.52  0.38  1.0

data_ZrScTa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   5.69
_cell_length_c   5.78
_cell_angle_alpha   116.46
_cell_angle_beta   99.23
_cell_angle_gamma   100.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScTa2
_chemical_formula_sum   'Zr1 Sc1 Ta2'
_cell_volume   80.71
_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
  Zr  Zr0  1  -0.0  0.0  0.94  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.86  0.48  0.5  1.0
  Ta  Ta3  1  0.89  0.52  0.53  1.0

Zr Sc Ta Ta
Zr Sc Ta Ta 0 1 + o o 2 3 o o o 