data_[Zr6P3Rh3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  P  2.1900  1.0000  0.5500
  Rh  2.2800  1.3500  0.7450
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.9069]
_cell_length_b [3.9069]
_cell_length_c [18.1548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Zr2PRh]
_chemical_formula_sum '[Zr6 P3 Rh3]'
_cell_volume [239.9843]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0278  1
  Zr  Zr1  3  0.0000  0.0000  0.2219  1
  P  P2  3  0.0000  0.0000  0.4717  1
  Rh  Rh3  3  0.0000  0.0000  0.7787  1
]