data_CaSc2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   7.77
_cell_angle_alpha   95.43
_cell_angle_beta   95.43
_cell_angle_gamma   45.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Tc
_chemical_formula_sum   'Ca1 Sc2 Tc1'
_cell_volume   100.1
_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  0.25  0.0  0.18  1.0
  Sc  Sc2  1  0.8  0.0  0.55  1.0
  Tc  Tc3  1  0.52  0.0  0.87  1.0

data_CaSc2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.25
_cell_length_c   7.77
_cell_angle_alpha   95.43
_cell_angle_beta   90.0
_cell_angle_gamma   112.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Tc
_chemical_formula_sum   'Ca1 Sc2 Tc1'
_cell_volume   100.1
_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  0.2  0.45  1.0
  Sc  Sc2  1  0.0  0.75  0.82  1.0
  Tc  Tc3  1  0.0  0.48  0.13  1.0

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