data_[Zr6Fe6P6]
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 [P2_1/m]
_cell_length_a [6.3293]
_cell_length_b [3.6976]
_cell_length_c [10.9407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5645]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZrFeP]
_chemical_formula_sum '[Zr6 Fe6 P6]'
_cell_volume [256.0363]
_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
[
  Zr  Zr0  2  0.0210  0.7500  0.7054  1
  Zr  Zr1  2  0.3463  0.2500  0.0806  1
  Zr  Zr2  2  0.4820  0.2500  0.3792  1
  Fe  Fe3  2  0.0010  0.7500  0.0888  1
  Fe  Fe4  2  0.1443  0.7500  0.4611  1
  Fe  Fe5  2  0.3522  0.2500  0.7963  1
  P  P6  2  0.2170  0.7500  0.9174  1
  P  P7  2  0.2187  0.2500  0.5692  1
  P  P8  2  0.2689  0.7500  0.2519  1
]