data_[Ca2Pm2Ir2]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.8284]
_cell_length_b [4.1931]
_cell_length_c [7.6079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5544]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaPmIr]
_chemical_formula_sum '[Ca2 Pm2 Ir2]'
_cell_volume [183.3519]
_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  0.2020  0.2500  0.3120  1
  Pm  Pm1  2  0.3338  0.2500  0.8393  1
  Ir  Ir2  2  0.1640  0.7500  0.0334  1
]