data_[Mg1Cu2S2O10]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5495]
_cell_length_b [5.6582]
_cell_length_c [6.4512]
_cell_angle_alpha [78.8158]
_cell_angle_beta [77.1560]
_cell_angle_gamma [89.7968]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgCu2(SO5)2]
_chemical_formula_sum '[Mg1 Cu2 S2 O10]'
_cell_volume [193.5826]
_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  0.1892  0.5427  0.2863  1.0
  Cu  Cu1  1  0.0041  0.0029  0.9835  1.0
  Cu  Cu2  1  0.9992  0.9778  0.4969  1.0
  S  S3  1  0.3373  0.6911  0.7575  1.0
  S  S4  1  0.6836  0.3220  0.2336  1.0
  O  O5  1  0.0982  0.8815  0.2367  1.0
  O  O6  1  0.1487  0.6843  0.6109  1.0
  O  O7  1  0.2577  0.4998  0.9530  1.0
  O  O8  1  0.3136  0.9355  0.8245  1.0
  O  O9  1  0.4351  0.3016  0.3818  1.0
  O  O10  1  0.5848  0.6771  0.6325  1.0
  O  O11  1  0.6961  0.1066  0.1279  1.0
  O  O12  1  0.7290  0.5567  0.0916  1.0
  O  O13  1  0.8908  0.2928  0.3631  1.0
  O  O14  1  0.9018  0.0946  0.7391  1.0
]