data_[Lu1Mn1N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Mn  1.5500  1.4000  0.6483
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.2374]
_cell_length_b [3.4776]
_cell_length_c [17.1543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [LuMnN2]
_chemical_formula_sum '[Lu1 Mn1 N2]'
_cell_volume [193.1258]
_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
[
  Lu  Lu0  1  0.5000  0.5000  0.5467  1
  Mn  Mn1  1  0.0000  0.0000  0.4534  1
  N  N2  1  0.0000  0.0000  0.5628  1
  N  N3  1  0.0000  0.5000  0.4372  1
]