data_[Zr6Ni6P6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ni  1.9100  1.3500  0.7400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.3267]
_cell_length_b [3.7339]
_cell_length_c [10.9806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2776]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZrNiP]
_chemical_formula_sum '[Zr6 Ni6 P6]'
_cell_volume [259.3984]
_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  0.0267  0.7500  0.7060  1
  Zr  Zr1  2  0.3429  0.2500  0.0772  1
  Zr  Zr2  2  0.4822  0.2500  0.3792  1
  Ni  Ni3  2  0.0084  0.7500  0.0878  1
  Ni  Ni4  2  0.1550  0.7500  0.4536  1
  Ni  Ni5  2  0.3662  0.2500  0.8064  1
  P  P6  2  0.2207  0.2500  0.5714  1
  P  P7  2  0.2286  0.7500  0.9107  1
  P  P8  2  0.2747  0.7500  0.2474  1
]