data_CaScTa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   4.79
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   96.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScTa2
_chemical_formula_sum   'Ca1 Sc1 Ta2'
_cell_volume   92.96
_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
  Ca  Ca0  1  0.14  0.0  0.13  1.0
  Sc  Sc1  1  0.11  0.39  0.16  1.0
  Ta  Ta2  1  0.97  0.0  0.16  1.0
  Ta  Ta3  1  0.11  0.39  0.23  1.0

data_CaScTa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.79
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   96.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScTa2
_chemical_formula_sum   'Ca1 Sc1 Ta2'
_cell_volume   92.96
_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
  Ca  Ca0  1  0.14  0.0  0.13  1.0
  Sc  Sc1  1  0.11  0.39  0.16  1.0
  Ta  Ta2  1  0.11  0.39  0.23  1.0
  Ta  Ta3  1  0.97  0.0  0.16  1.0

Ca Sc Ta Ta