data_[Ca2Dy1Nb1N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Dy  1.2200  1.7500  1.1310
  Nb  1.6000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.8260]
_cell_length_b [3.3373]
_cell_length_c [5.9316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2DyNbN4]
_chemical_formula_sum '[Ca2 Dy1 Nb1 N4]'
_cell_volume [109.0979]
_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  1.0
  Ca  Ca1  1  0.5000  0.0000  0.5000  1.0
  Dy  Dy2  1  0.5000  0.5000  0.0000  1.0
  Nb  Nb3  1  0.0000  0.0000  0.0000  1.0
  N  N4  2  0.2218  0.5000  0.2165  1.0
  N  N5  2  0.2323  0.0000  0.7840  1.0
]