data_[Ba1Cu2P2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [P-1]
_cell_length_a [6.5589]
_cell_length_b [6.9686]
_cell_length_c [7.5336]
_cell_angle_alpha [102.6744]
_cell_angle_beta [107.3269]
_cell_angle_gamma [103.9394]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaCu2(PSe3)2]
_chemical_formula_sum '[Ba1 Cu2 P2 Se6]'
_cell_volume [302.8654]
_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
[
  Ba  Ba0  1  0.0000  0.5000  0.5000  1
  Cu  Cu1  2  0.1609  0.4236  0.0533  1
  P  P2  2  0.1102  0.9705  0.1342  1
  Se  Se3  2  0.1302  0.1676  0.7433  1
  Se  Se4  2  0.2835  0.7587  0.0197  1
  Se  Se5  2  0.3470  0.2994  0.3162  1
]