data_[Ca3Pm12Tm3Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pm  1.1300  1.8500  1.1100
  Tm  1.2500  1.7500  1.0950
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.6181]
_cell_length_b [8.6181]
_cell_length_c [20.9161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaPm4TmSe8]
_chemical_formula_sum '[Ca3 Pm12 Tm3 Se24]'
_cell_volume [1345.3524]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.3758  1
  Pm  Pm1  9  0.1693  0.3387  0.8327  1
  Pm  Pm2  3  0.0000  0.0000  0.6239  1
  Tm  Tm3  3  0.0000  0.0000  0.0023  1
  Se  Se4  9  0.0283  0.5141  0.7496  1
  Se  Se5  9  0.1810  0.3619  0.5839  1
  Se  Se6  3  0.0000  0.0000  0.2420  1
  Se  Se7  3  0.0000  0.0000  0.7574  1
]