data_[Mg4Cu4S4]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.9205]
_cell_length_b [3.6762]
_cell_length_c [5.1481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8948]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgCuS]
_chemical_formula_sum '[Mg4 Cu4 S4]'
_cell_volume [198.7755]
_cell_formula_units_Z [4]
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  4  0.1556  0.0000  0.6989  1
  Cu  Cu1  4  0.0506  0.5000  0.3131  1
  S  S2  4  0.1624  0.0000  0.1895  1
]