data_[Zr1Fe6P6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Fe  1.8300  1.4000  0.8525
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.9882]
_cell_length_b [4.9882]
_cell_length_c [7.1079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Zr(FeP)6]
_chemical_formula_sum '[Zr1 Fe6 P6]'
_cell_volume [153.1649]
_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
[
  Zr  Zr0  1  0.0000  0.0000  0.0000  1
  Fe  Fe1  6  0.0000  0.5000  0.2564  1
  P  P2  2  0.0000  0.0000  0.3395  1
  P  P3  2  0.3333  0.6667  0.0000  1
  P  P4  2  0.3333  0.6667  0.5000  1
]