data_[Ca1Ce2Er1N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ce  1.1200  1.8500  1.0800
  Er  1.2400  1.7500  1.0300
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.0207]
_cell_length_b [3.5303]
_cell_length_c [6.1124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5328]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaCe2ErN4]
_chemical_formula_sum '[Ca1 Ce2 Er1 N4]'
_cell_volume [122.4404]
_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  0.5000  0.5000  0.0000  1.0
  Ce  Ce1  1  0.0000  0.0000  0.0000  1.0
  Ce  Ce2  1  0.0000  0.5000  0.5000  1.0
  Er  Er3  1  0.5000  0.0000  0.5000  1.0
  N  N4  2  0.2336  0.0000  0.7365  1.0
  N  N5  2  0.2468  0.5000  0.2566  1.0
]