data_[Ti2Mn4Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.6025]
_cell_length_b [4.0518]
_cell_length_c [8.2005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti(MnPd3)2]
_chemical_formula_sum '[Ti2 Mn4 Pd12]'
_cell_volume [276.6558]
_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
[
  Ti  Ti0  2  0.0000  0.0000  0.5000  1.0
  Mn  Mn1  4  0.1859  0.5000  0.7395  1.0
  Pd  Pd2  4  0.0075  0.0000  0.8186  1.0
  Pd  Pd3  4  0.1578  0.5000  0.4002  1.0
  Pd  Pd4  4  0.1626  0.5000  0.0570  1.0
]