data_[Ca1Sm1Ti2N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sm  1.1700  1.8500  1.2290
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.7862]
_cell_length_b [3.7862]
_cell_length_c [7.5499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CaSm(TiN2)2]
_chemical_formula_sum '[Ca1 Sm1 Ti2 N4]'
_cell_volume [108.2311]
_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  0.1564  1
  Sm  Sm1  1  0.5000  0.5000  0.8511  1
  Ti  Ti2  1  0.0000  0.0000  0.5882  1
  Ti  Ti3  1  0.5000  0.5000  0.4073  1
  N  N4  2  0.0000  0.5000  0.4990  1
  N  N5  1  0.0000  0.0000  0.8445  1
  N  N6  1  0.5000  0.5000  0.1546  1
]