data_[Pm2Fe12P7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pm  1.1300  1.8500  1.1100
  Fe  1.8300  1.4000  0.8525
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [9.0217]
_cell_length_b [9.0217]
_cell_length_c [3.6727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Pm2Fe12P7]
_chemical_formula_sum '[Pm2 Fe12 P7]'
_cell_volume [258.8810]
_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
[
  Pm  Pm0  1  0.0000  0.0000  0.5000  1
  Pm  Pm1  1  0.6667  0.3333  0.0000  1
  Fe  Fe2  3  0.0604  0.5131  0.0000  1
  Fe  Fe3  3  0.2155  0.7627  0.5000  1
  Fe  Fe4  3  0.2783  0.2418  0.0000  1
  Fe  Fe5  3  0.3812  0.0974  0.5000  1
  P  P6  3  0.0346  0.2586  0.0000  1
  P  P7  3  0.4416  0.3773  0.5000  1
  P  P8  1  0.3333  0.6667  0.0000  1
]