data_[Pa2Mn12Si7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Mn  1.5500  1.4000  0.6483
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [9.5489]
_cell_length_b [9.5489]
_cell_length_c [3.6911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Pa2Mn12Si7]
_chemical_formula_sum '[Pa2 Mn12 Si7]'
_cell_volume [291.4651]
_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
[
  Pa  Pa0  1  0.0000  0.0000  0.5000  1
  Pa  Pa1  1  0.6667  0.3333  0.0000  1
  Mn  Mn2  3  0.0539  0.5100  0.0000  1
  Mn  Mn3  3  0.2154  0.7658  0.5000  1
  Mn  Mn4  3  0.2842  0.2315  0.0000  1
  Mn  Mn5  3  0.3816  0.0974  0.5000  1
  Si  Si6  3  0.0501  0.2617  0.0000  1
  Si  Si7  3  0.4536  0.3754  0.5000  1
  Si  Si8  1  0.3333  0.6667  0.0000  1
]