data_Mg2TlGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   4.43
_cell_length_c   6.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TlGe
_chemical_formula_sum   'Mg2 Tl1 Ge1'
_cell_volume   91.49
_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  Mg1  1  0.69  0.21  0.98  1.0
  Mg  Mg2  1  0.0  0.0  0.53  1.0
  Tl  Tl3  1  0.69  0.21  0.01  1.0
  Ge  Ge0  1  0.0  0.0  0.75  1.0

data_Mg2TlGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.43
_cell_length_c   6.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TlGe
_chemical_formula_sum   'Mg2 Tl1 Ge1'
_cell_volume   91.49
_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  0.53  1.0
  Mg  Mg1  1  0.69  0.21  0.98  1.0
  Tl  Tl2  1  0.69  0.21  0.01  1.0
  Ge  Ge3  1  0.0  0.0  0.75  1.0

Mg Mg Tl Ge
Mg Mg Tl Ge 0 2 o o + 1 3 o o o 