data_[Ca2Pr2Cu2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pr  1.1300  1.8500  1.0600
  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 [8.1165]
_cell_length_b [4.0401]
_cell_length_c [9.5340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaPrCuSe3]
_chemical_formula_sum '[Ca2 Pr2 Cu2 Se6]'
_cell_volume [305.4935]
_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
[
  Ca  Ca0  2  0.2862  0.7500  0.2180  1
  Pr  Pr1  2  0.1902  0.2500  0.6644  1
  Cu  Cu2  2  0.4240  0.7500  0.9146  1
  Se  Se3  2  0.0803  0.2500  0.3391  1
  Se  Se4  2  0.2614  0.2500  0.9792  1
  Se  Se5  2  0.4486  0.7500  0.6602  1
]