data_[Mg2Cu4Se4]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.5531]
_cell_length_b [7.0176]
_cell_length_c [3.9834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Mg(CuSe)2]
_chemical_formula_sum '[Mg2 Cu4 Se4]'
_cell_volume [183.1849]
_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
[
  Mg  Mg0  2  0.0000  0.5000  0.5000  1.0
  Cu  Cu1  4  0.1206  0.8626  0.5000  1.0
  Se  Se2  4  0.2350  0.6837  0.0000  1.0
]