data_[Th4Mn4Ge4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Mn  1.5500  1.4000  0.6483
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0646]
_cell_length_b [4.4321]
_cell_length_c [4.9686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2534]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ThMnGe]
_chemical_formula_sum '[Th4 Mn4 Ge4]'
_cell_volume [237.1673]
_cell_formula_units_Z [4]
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
[
  Th  Th0  4  0.1272  0.0000  0.8123  1
  Mn  Mn1  4  0.1881  0.0000  0.3528  1
  Ge  Ge2  4  0.0987  0.5000  0.3242  1
]