data_CaScTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.49
_cell_angle_alpha   109.35
_cell_angle_beta   109.35
_cell_angle_gamma   43.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScTc2
_chemical_formula_sum   'Ca1 Sc1 Tc2'
_cell_volume   94.56
_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  0.83  0.0  0.56  1.0
  Tc  Tc2  1  0.18  0.0  0.21  1.0
  Tc  Tc3  1  0.48  0.0  0.92  1.0

data_CaScTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.84
_cell_length_b   5.18
_cell_length_c   5.49
_cell_angle_alpha   109.35
_cell_angle_beta   90.0
_cell_angle_gamma   111.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScTc2
_chemical_formula_sum   'Ca1 Sc1 Tc2'
_cell_volume   94.56
_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  0.0  0.17  0.44  1.0
  Tc  Tc2  1  0.0  0.52  0.08  1.0
  Tc  Tc3  1  0.0  0.82  0.79  1.0

Ca Sc Tc Tc
Ca Sc Tc Tc 0 2 o o o 0 1 - o - 0 3 o o - 0 3 - o - 1 3 o o o 2 3 o o - 