data_[Hf2Mn4Si4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Mn  1.5500  1.4000  0.6483
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.2437]
_cell_length_b [3.3453]
_cell_length_c [9.9770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Hf(MnSi)2]
_chemical_formula_sum '[Hf2 Mn4 Si4]'
_cell_volume [141.1268]
_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
[
  Hf  Hf0  2  0.3033  0.2500  0.7424  1
  Mn  Mn1  2  0.1755  0.2500  0.1100  1
  Mn  Mn2  2  0.2536  0.7500  0.5123  1
  Si  Si3  2  0.2172  0.2500  0.3464  1
  Si  Si4  2  0.3235  0.7500  0.9682  1
]