data_[Cu2N1Cl1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.5036]
_cell_length_b [15.0224]
_cell_length_c [5.9828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7759]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Cu2NCl]
_chemical_formula_sum '[Cu2 N1 Cl1]'
_cell_volume [313.7942]
_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
[
  Cu  Cu0  1  0.1198  0.0000  0.5712  1
  Cu  Cu1  1  0.7486  0.0000  0.2184  1
  N  N2  1  0.2578  0.0000  0.2824  1
  Cl  Cl3  1  0.6644  0.0000  0.8171  1
]