data_[Er1Mg3N3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Mg  1.3100  1.5000  0.8600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.5502]
_cell_length_b [19.2013]
_cell_length_c [5.7568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [ErMg3N3]
_chemical_formula_sum '[Er1 Mg3 N3]'
_cell_volume [392.4305]
_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
[
  Er  Er0  1  0.0000  0.0000  0.9280  1
  Mg  Mg1  2  0.5000  0.1094  0.5513  1
  Mg  Mg2  1  0.0000  0.0000  0.4104  1
  N  N3  2  0.0000  0.0823  0.6526  1
  N  N4  1  0.5000  0.0000  0.1903  1
]