data_[Zr6Ta6P6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ta  1.5000  1.4500  0.8200
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [12.3449]
_cell_length_b [3.5718]
_cell_length_c [7.0827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [ZrTaP]
_chemical_formula_sum '[Zr6 Ta6 P6]'
_cell_volume [312.3043]
_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  4  0.0511  0.0000  0.7884  1
  Zr  Zr1  2  0.2500  0.0000  0.1813  1
  Ta  Ta2  4  0.1147  0.5000  0.4500  1
  Ta  Ta3  2  0.2500  0.5000  0.8215  1
  P  P4  4  0.1027  0.5000  0.0799  1
  P  P5  2  0.2500  0.0000  0.5689  1
]