data_Mg2Tc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.03
_cell_length_b   9.03
_cell_length_c   9.03
_cell_angle_alpha   160.76
_cell_angle_beta   160.76
_cell_angle_gamma   27.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Tc3
_chemical_formula_sum   'Mg2 Tc3'
_cell_volume   79.99
_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  0.58  1.0
  Mg  Mg1  1  0.0  0.0  0.97  1.0
  Tc  Tc2  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.0  0.0  0.86  1.0
  Tc  Tc4  1  0.0  0.0  0.69  1.0

data_Mg2Tc3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.27
_cell_length_b   4.27
_cell_length_c   9.03
_cell_angle_alpha   90.0
_cell_angle_beta   103.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2Tc3
_chemical_formula_sum   'Mg4 Tc6'
_cell_volume   159.97
_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  2  0.08  0.5  0.58  1.0
  Mg  Mg1  2  0.47  0.5  0.97  1.0
  Tc  Tc2  2  0.0  0.0  0.0  1.0
  Tc  Tc3  2  0.19  0.5  0.69  1.0
  Tc  Tc4  2  0.36  0.5  0.86  1.0

Mg Mg Tc Tc Tc
Mg Mg Tc Tc Tc 0 4 o o o 1 2 o o + 1 3 o o o 