data_[Ca3Tm3Sc12Se24]
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
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.0954]
_cell_length_b [8.0954]
_cell_length_c [20.1689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaTm(ScSe2)4]
_chemical_formula_sum '[Ca3 Tm3 Sc12 Se24]'
_cell_volume [1144.6932]
_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  0.3718  1
  Tm  Tm1  3  0.0000  0.0000  0.0016  1
  Sc  Sc2  9  0.1688  0.3375  0.8326  1
  Sc  Sc3  3  0.0000  0.0000  0.6265  1
  Se  Se4  9  0.0285  0.5143  0.7574  1
  Se  Se5  9  0.1739  0.3478  0.5790  1
  Se  Se6  3  0.0000  0.0000  0.2355  1
  Se  Se7  3  0.0000  0.0000  0.7576  1
]