data_Sc2TcP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   41.88
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TcP
_chemical_formula_sum   'Sc2 Tc1 P1'
_cell_volume   71.62
_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  Sc1  1  0.76  0.0  0.1  1.0
  Sc  Sc2  1  0.0  0.0  0.03  1.0
  Tc  Tc3  1  0.76  0.0  0.56  1.0
  P  P0  1  0.0  0.0  0.9  1.0

data_Sc2TcP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   3.94
_cell_length_c   5.51
_cell_angle_alpha   110.94
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TcP
_chemical_formula_sum   'Sc2 Tc1 P1'
_cell_volume   71.62
_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  Sc0  1  0.0  0.03  0.03  1.0
  Sc  Sc1  1  0.24  0.1  0.1  1.0
  Tc  Tc2  1  0.24  0.56  0.56  1.0
  P  P3  1  0.0  0.9  0.9  1.0

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