data_[Nd2Mg2Cu2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  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 [P2_1/m]
_cell_length_a [7.6968]
_cell_length_b [3.8164]
_cell_length_c [8.3744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3242]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NdMgCuS3]
_chemical_formula_sum '[Nd2 Mg2 Cu2 S6]'
_cell_volume [239.3660]
_cell_formula_units_Z [2]
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
[
  Nd  Nd0  2  0.1902  0.2500  0.2419  1.0
  Mg  Mg1  2  0.3386  0.7500  0.8444  1.0
  Cu  Cu2  2  0.0864  0.2500  0.5859  1.0
  S  S3  2  0.0983  0.2500  0.8654  1.0
  S  S4  2  0.2376  0.7500  0.5162  1.0
  S  S5  2  0.4293  0.7500  0.1567  1.0
]