data_Mg2ZrTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   6.98
_cell_angle_alpha   147.49
_cell_angle_beta   147.49
_cell_angle_gamma   46.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZrTc2
_chemical_formula_sum   'Mg2 Zr1 Tc2'
_cell_volume   97.94
_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  0.95  0.21  1.0
  Mg  Mg1  1  0.95  0.0  0.21  1.0
  Zr  Zr4  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.0  0.0  0.53  1.0
  Tc  Tc3  1  0.0  0.0  0.29  1.0

data_Mg2ZrTc2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   113.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2ZrTc2
_chemical_formula_sum   'Mg4 Zr2 Tc4'
_cell_volume   195.87
_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  0.48  0.52  0.75  1.0
  Zr  Zr1  2  0.0  0.0  0.0  1.0
  Tc  Tc2  2  0.0  0.0  0.47  1.0
  Tc  Tc3  2  0.0  0.0  0.71  1.0

Mg Mg Zr Tc Tc