data_[Ca2Hf2Os4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Hf  1.3000  1.5500  0.8500
  Os  2.2000  1.3000  0.6730
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.6148]
_cell_length_b [4.2723]
_cell_length_c [7.0414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9533]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaHfOs2]
_chemical_formula_sum '[Ca2 Hf2 Os4]'
_cell_volume [165.2500]
_cell_formula_units_Z [2]
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
[
  Ca  Ca0  2  0.3754  0.2500  0.8267  1
  Hf  Hf1  2  0.0682  0.2500  0.3529  1
  Os  Os2  2  0.0833  0.7500  0.0669  1
  Os  Os3  2  0.3473  0.7500  0.4755  1
]