data_MgSc2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   144.88
_cell_angle_beta   130.69
_cell_angle_gamma   61.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2Tc
_chemical_formula_sum   'Mg1 Sc2 Tc1'
_cell_volume   79.92
_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  0.0  0.75  1.0
  Sc  Sc1  1  0.72  0.0  0.02  1.0
  Sc  Sc2  1  0.0  0.0  0.97  1.0
  Tc  Tc3  1  0.0  0.38  0.05  1.0

data_MgSc2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.76
_cell_length_c   5.7
_cell_angle_alpha   114.65
_cell_angle_beta   107.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2Tc
_chemical_formula_sum   'Mg1 Sc2 Tc1'
_cell_volume   79.92
_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  0.25  0.25  0.25  1.0
  Sc  Sc1  1  0.03  0.03  0.03  1.0
  Sc  Sc2  1  0.7  0.98  0.7  1.0
  Tc  Tc3  1  0.95  0.33  0.33  1.0

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