data_[Th4Mn34Be4]
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
  Be  1.5700  1.0500  0.5900
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7965]
_cell_length_b [8.8287]
_cell_length_c [6.4820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6434]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th2Mn17Be2]
_chemical_formula_sum '[Th4 Mn34 Be4]'
_cell_volume [554.2614]
_cell_formula_units_Z [2]
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  0.1371  0.5000  0.3272  1
  Mn  Mn1  8  0.0868  0.2390  0.6708  1
  Mn  Mn2  8  0.1347  0.1303  0.2599  1
  Mn  Mn3  4  0.0000  0.2730  0.0000  1
  Mn  Mn4  4  0.1030  0.0000  0.8934  1
  Mn  Mn5  4  0.1592  0.5000  0.8564  1
  Mn  Mn6  4  0.2500  0.2500  0.0000  1
  Mn  Mn7  2  0.0000  0.0000  0.5000  1
  Be  Be8  4  0.2500  0.2500  0.5000  1
]