data_MgTaGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaGe2
_chemical_formula_sum   'Mg1 Ta1 Ge2'
_cell_volume   70.47
_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  Mg2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.98  1.0
  Ge  Ge0  1  0.72  0.72  0.35  1.0
  Ge  Ge1  1  0.72  0.72  0.6  1.0

data_MgTaGe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgTaGe2
_chemical_formula_sum   'Mg2 Ta2 Ge4'
_cell_volume   140.94
_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  0.0  0.0  0.0  1.0
  Ta  Ta1  2  0.0  0.0  0.98  1.0
  Ge  Ge2  2  0.22  0.5  0.35  1.0
  Ge  Ge3  2  0.22  0.5  0.6  1.0

Mg Ta Ge Ge
Mg Ta Ge Ge 0 1 o o - 2 3 o o o 