data_[Mg1Cr4Cu2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cr  1.6600  1.4000  0.9400
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0350]
_cell_length_b [7.0425]
_cell_length_c [7.1693]
_cell_angle_alpha [91.8032]
_cell_angle_beta [118.6202]
_cell_angle_gamma [118.5998]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgCr4(CuS4)2]
_chemical_formula_sum '[Mg1 Cr4 Cu2 S8]'
_cell_volume [257.6078]
_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  0.0561  0.9865  0.5558  1.0
  Cr  Cr1  1  0.0115  0.4810  0.0017  1.0
  Cr  Cr2  1  0.0148  0.4874  0.4979  1.0
  Cr  Cr3  1  0.5016  0.9740  0.4977  1.0
  Cr  Cr4  1  0.5163  0.4771  0.5019  1.0
  Cu  Cu5  1  0.3158  0.2969  0.0101  1.0
  Cu  Cu6  1  0.7443  0.8548  0.1007  1.0
  S  S7  1  0.0300  0.7263  0.2615  1.0
  S  S8  1  0.0331  0.2545  0.2569  1.0
  S  S9  1  0.4879  0.7239  0.7171  1.0
  S  S10  1  0.4952  0.7137  0.2538  1.0
  S  S11  1  0.5339  0.2498  0.7456  1.0
  S  S12  1  0.5511  0.2346  0.2909  1.0
  S  S13  1  0.9718  0.2376  0.7127  1.0
  S  S14  1  0.9868  0.7001  0.7437  1.0
]