data_[Ca2Pm4In6]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.4402]
_cell_length_b [5.4402]
_cell_length_c [13.3639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CaPm2In3]
_chemical_formula_sum '[Ca2 Pm4 In6]'
_cell_volume [342.5191]
_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  2  0.3333  0.6667  0.6673  1
  Pm  Pm1  2  0.3333  0.6667  0.1717  1
  Pm  Pm2  1  0.0000  0.0000  0.0000  1
  Pm  Pm3  1  0.0000  0.0000  0.5000  1
  In  In4  2  0.0000  0.0000  0.2501  1
  In  In5  2  0.3333  0.6667  0.4171  1
  In  In6  2  0.3333  0.6667  0.9184  1
]