data_[Sr1Cu2Se1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.7184]
_cell_length_b [3.7184]
_cell_length_c [6.5101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [SrCu2Se]
_chemical_formula_sum '[Sr1 Cu2 Se1]'
_cell_volume [90.0140]
_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
[
  Sr  Sr0  1  0.5000  0.5000  0.7126  1
  Cu  Cu1  1  0.0000  0.0000  0.1213  1
  Cu  Cu2  1  0.5000  0.5000  0.1750  1
  Se  Se3  1  0.0000  0.0000  0.4910  1
]