data_[Hf2Zr1Sc1P4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.4582]
_cell_length_b [3.7039]
_cell_length_c [6.4649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3694]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Hf2ZrScP4]
_chemical_formula_sum '[Hf2 Zr1 Sc1 P4]'
_cell_volume [145.8913]
_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
[
  Hf  Hf0  1  0.5000  0.0000  0.5000  1.0
  Hf  Hf1  1  0.5000  0.5000  0.0000  1.0
  Zr  Zr2  1  0.0000  0.5000  0.5000  1.0
  Sc  Sc3  1  0.0000  0.0000  0.0000  1.0
  P  P4  2  0.2521  0.5000  0.2491  1.0
  P  P5  2  0.2534  0.0000  0.7530  1.0
]