data_[Ca6Tm2Hf4P12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tm  1.2500  1.7500  1.0950
  Hf  1.3000  1.5500  0.8500
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7309]
_cell_length_b [11.6687]
_cell_length_c [7.0096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7662]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Tm(HfP3)2]
_chemical_formula_sum '[Ca6 Tm2 Hf4 P12]'
_cell_volume [521.2736]
_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  4  0.0000  0.1637  0.5000  1
  Ca  Ca1  2  0.0000  0.5000  0.5000  1
  Tm  Tm2  2  0.0000  0.0000  0.0000  1
  Hf  Hf3  4  0.0000  0.3327  0.0000  1
  P  P4  8  0.2478  0.1725  0.2250  1
  P  P5  4  0.2294  0.5000  0.2240  1
]