data_ScCu2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   130.81
_cell_angle_beta   130.81
_cell_angle_gamma   72.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCu2Tc
_chemical_formula_sum   'Sc1 Cu2 Tc1'
_cell_volume   58.95
_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
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.96  0.91  1.0
  Cu  Cu1  1  0.96  0.0  0.91  1.0
  Tc  Tc3  1  0.0  0.0  0.82  1.0

data_ScCu2Tc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   4.72
_cell_angle_alpha   90.0
_cell_angle_beta   126.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScCu2Tc
_chemical_formula_sum   'Sc2 Cu4 Tc2'
_cell_volume   117.9
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Sc  Sc0  2  0.0  0.0  0.0  1.0
  Cu  Cu1  4  0.07  0.02  0.06  1.0
  Tc  Tc2  2  0.18  0.0  0.18  1.0

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