data_Ca2ScTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.43
_cell_length_b   8.43
_cell_length_c   4.33
_cell_angle_alpha   103.73
_cell_angle_beta   103.73
_cell_angle_gamma   22.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScTc
_chemical_formula_sum   'Ca2 Sc1 Tc1'
_cell_volume   114.79
_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
  Ca  Ca0  1  0.52  0.0  0.45  1.0
  Ca  Ca1  1  0.96  0.0  0.75  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.74  0.0  0.1  1.0

data_Ca2ScTc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   4.33
_cell_length_c   8.43
_cell_angle_alpha   103.73
_cell_angle_beta   101.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScTc
_chemical_formula_sum   'Ca2 Sc1 Tc1'
_cell_volume   114.79
_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
  Ca  Ca0  1  0.0  0.45  0.52  1.0
  Ca  Ca1  1  0.0  0.75  0.96  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.0  0.1  0.74  1.0

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