data_MgScTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   145.63
_cell_angle_beta   129.73
_cell_angle_gamma   62.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScTc2
_chemical_formula_sum   'Mg1 Sc1 Tc2'
_cell_volume   69.29
_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  0.17  1.0
  Sc  Sc1  1  0.61  0.0  0.47  1.0
  Tc  Tc2  1  0.0  0.0  0.88  1.0
  Tc  Tc3  1  0.0  0.31  0.11  1.0

data_MgScTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.62
_cell_length_c   5.44
_cell_angle_alpha   115.14
_cell_angle_beta   107.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScTc2
_chemical_formula_sum   'Mg1 Sc1 Tc2'
_cell_volume   69.29
_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  0.17  0.17  1.0
  Sc  Sc1  1  0.0  0.47  0.87  1.0
  Tc  Tc2  1  0.0  0.88  0.88  1.0
  Tc  Tc3  1  0.69  0.79  0.79  1.0

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