data_[Ca3Ge1B2Pt9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ge  2.0100  1.2500  0.7700
  B  2.0400  0.8500  0.4100
  Pt  2.2800  1.3500  0.8050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.7825]
_cell_length_b [5.7825]
_cell_length_c [9.0675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca3GeB2Pt9]
_chemical_formula_sum '[Ca3 Ge1 B2 Pt9]'
_cell_volume [262.5727]
_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
[
  Ca  Ca0  2  0.3333  0.6667  0.3929  1.0
  Ca  Ca1  1  0.0000  0.0000  0.0000  1.0
  Ge  Ge2  1  0.0000  0.0000  0.5000  1.0
  B  B3  2  0.3333  0.6667  0.8492  1.0
  Pt  Pt4  6  0.1625  0.3250  0.7148  1.0
  Pt  Pt5  3  0.0000  0.5000  0.0000  1.0
]