data_[Mg1Cu1Cl3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cu  1.9000  1.3500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.6371]
_cell_length_b [18.2525]
_cell_length_c [6.1215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [MgCuCl3]
_chemical_formula_sum '[Mg1 Cu1 Cl3]'
_cell_volume [406.3846]
_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
[
  Mg  Mg0  1  0.0000  0.5000  0.6319  1
  Cu  Cu1  1  0.5000  0.5000  0.2513  1
  Cl  Cl2  2  0.5000  0.4109  0.5404  1
  Cl  Cl3  1  0.0000  0.5000  0.0276  1
]