data_[Hf1Ta3Mn4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ta  1.5000  1.4500  0.8200
  Mn  1.5500  1.4000  0.6483
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.0798]
_cell_length_b [3.0798]
_cell_length_c [12.3666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HfTa3Mn4]
_chemical_formula_sum '[Hf1 Ta3 Mn4]'
_cell_volume [117.3020]
_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
[
  Hf  Hf0  1  0.5000  0.5000  0.0000  1
  Ta  Ta1  2  0.5000  0.5000  0.2517  1
  Ta  Ta2  1  0.5000  0.5000  0.5000  1
  Mn  Mn3  2  0.0000  0.0000  0.1333  1
  Mn  Mn4  2  0.0000  0.0000  0.3776  1
]