data_[Mg6Fe18P12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Fe  1.8300  1.4000  0.8525
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5816]
_cell_length_b [3.6209]
_cell_length_c [8.9622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8738]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgFe3P2]
_chemical_formula_sum '[Mg6 Fe18 P12]'
_cell_volume [455.1494]
_cell_formula_units_Z [6]
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
[
  Mg  Mg0  4  0.1626  0.0000  0.7008  1
  Mg  Mg1  2  0.0000  0.0000  0.0000  1
  Fe  Fe2  4  0.0356  0.0000  0.3456  1
  Fe  Fe3  4  0.1162  0.5000  0.2018  1
  Fe  Fe4  4  0.1852  0.5000  0.9747  1
  Fe  Fe5  4  0.2138  0.0000  0.3929  1
  Fe  Fe6  2  0.0000  0.5000  0.5000  1
  P  P7  4  0.0402  0.5000  0.7897  1
  P  P8  4  0.1436  0.5000  0.4562  1
  P  P9  4  0.1939  0.0000  0.1413  1
]