data_[Pr2Mg2Cu2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  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 [P2_1/m]
_cell_length_a [8.0513]
_cell_length_b [3.9935]
_cell_length_c [8.7987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6577]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PrMgCuSe3]
_chemical_formula_sum '[Pr2 Mg2 Cu2 Se6]'
_cell_volume [276.0284]
_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
[
  Pr  Pr0  2  0.1848  0.2500  0.2460  1.0
  Mg  Mg1  2  0.3396  0.7500  0.8449  1.0
  Cu  Cu2  2  0.0748  0.2500  0.5791  1.0
  Se  Se3  2  0.1000  0.2500  0.8647  1.0
  Se  Se4  2  0.2435  0.7500  0.5199  1.0
  Se  Se5  2  0.4261  0.7500  0.1567  1.0
]