data_[Ca2Pm2I10]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [18.3829]
_cell_length_b [4.3900]
_cell_length_c [19.7837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [CaPmI5]
_chemical_formula_sum '[Ca2 Pm2 I10]'
_cell_volume [1596.5736]
_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  0.0000  0.5000  0.5000  1
  Pm  Pm1  2  0.2500  0.0000  0.5098  1
  I  I2  4  0.0763  0.0000  0.5856  1
  I  I3  4  0.1513  0.5000  0.4240  1
  I  I4  2  0.2500  0.5000  0.6209  1
]