data_CaSc2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   129.25
_cell_angle_beta   129.25
_cell_angle_gamma   74.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Tc
_chemical_formula_sum   'Ca1 Sc2 Tc1'
_cell_volume   86.8
_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  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.27  0.0  0.11  1.0
  Sc  Sc2  1  0.0  0.0  0.21  1.0
  Tc  Tc3  1  0.0  0.27  0.11  1.0

data_CaSc2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   5.3
_cell_angle_alpha   115.38
_cell_angle_beta   115.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Tc
_chemical_formula_sum   'Ca1 Sc2 Tc1'
_cell_volume   86.8
_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  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.79  0.0  0.79  1.0
  Sc  Sc2  1  0.89  0.0  0.16  1.0
  Tc  Tc3  1  0.16  0.27  0.16  1.0

Ca Sc Sc Tc