data_Mg2ScTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   135.25
_cell_angle_beta   135.25
_cell_angle_gamma   65.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScTc
_chemical_formula_sum   'Mg2 Sc1 Tc1'
_cell_volume   73.69
_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
  Mg  Mg0  1  0.0  0.03  0.24  1.0
  Mg  Mg1  1  0.03  0.0  0.24  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.0  0.0  0.49  1.0

data_Mg2ScTc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   122.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2ScTc
_chemical_formula_sum   'Mg4 Sc2 Tc2'
_cell_volume   147.38
_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
  Mg  Mg0  4  0.49  0.49  0.22  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  Tc  Tc2  2  0.0  0.0  0.49  1.0

Mg Mg Sc Tc