data_MgTi2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   144.75
_cell_angle_beta   131.04
_cell_angle_gamma   61.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Tc
_chemical_formula_sum   'Mg1 Ti2 Tc1'
_cell_volume   67.27
_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  0.77  1.0
  Ti  Ti2  1  0.0  0.0  1.0  1.0
  Ti  Ti3  1  0.63  0.0  0.27  1.0
  Tc  Tc1  1  0.0  0.23  0.46  1.0

data_MgTi2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   4.46
_cell_length_c   5.39
_cell_angle_alpha   114.48
_cell_angle_beta   107.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Tc
_chemical_formula_sum   'Mg1 Ti2 Tc1'
_cell_volume   67.27
_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  0.77  0.77  1.0
  Ti  Ti1  1  0.0  0.27  0.64  1.0
  Ti  Ti2  1  0.0  1.0  1.0  1.0
  Tc  Tc3  1  0.77  0.22  0.22  1.0

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