data_[Ca1Tm5]
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
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [6.0926]
_cell_length_b [6.0926]
_cell_length_c [18.0497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [CaTm5]
_chemical_formula_sum '[Ca1 Tm5]'
_cell_volume [580.2376]
_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  1  0.0000  0.0000  0.4063  1
  Tm  Tm1  3  0.0000  0.3378  0.5752  1
  Tm  Tm2  2  0.3333  0.6667  0.4340  1
]