data_[Zr6P3Os3]
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
  Os  2.2000  1.3000  0.6730
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0311]
_cell_length_b [4.0311]
_cell_length_c [16.6794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Zr2POs]
_chemical_formula_sum '[Zr6 P3 Os3]'
_cell_volume [234.7190]
_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  0.0279  1
  Zr  Zr1  3  0.0000  0.0000  0.2258  1
  P  P2  3  0.0000  0.0000  0.8030  1
  Os  Os3  3  0.0000  0.0000  0.4433  1
]