data_[Mg4Cu4P4Se16]
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
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.3196]
_cell_length_b [7.9302]
_cell_length_c [10.9764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MgCuPSe4]
_chemical_formula_sum '[Mg4 Cu4 P4 Se16]'
_cell_volume [637.1349]
_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  0.0000  0.0000  0.5000  1
  Cu  Cu1  4  0.2500  0.2500  0.7500  1
  P  P2  4  0.0000  0.2500  0.1540  1
  Se  Se3  8  0.0000  0.0548  0.7405  1
  Se  Se4  8  0.2392  0.2500  0.0234  1
]