data_[Ca2U1Ti1N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  U  1.3800  1.7500  0.9913
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.6614]
_cell_length_b [3.3758]
_cell_length_c [5.8716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8643]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2UTiN4]
_chemical_formula_sum '[Ca2 U1 Ti1 N4]'
_cell_volume [106.8034]
_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  0.5000  0.5000  1
  Ca  Ca1  1  0.5000  0.0000  0.5000  1
  U  U2  1  0.5000  0.5000  0.0000  1
  Ti  Ti3  1  0.0000  0.0000  0.0000  1
  N  N4  2  0.2374  0.5000  0.2071  1
  N  N5  2  0.2516  0.0000  0.7894  1
]