data_[Ba2Cu1Rh1Se1]
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
  Rh  2.2800  1.3500  0.7450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.8402]
_cell_length_b [5.8402]
_cell_length_c [4.6503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ba2CuRhSe]
_chemical_formula_sum '[Ba2 Cu1 Rh1 Se1]'
_cell_volume [158.6124]
_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  2  0.0000  0.5000  0.0000  1
  Cu  Cu1  1  0.0000  0.0000  0.5000  1
  Rh  Rh2  1  0.0000  0.0000  0.0000  1
  Se  Se3  1  0.5000  0.5000  0.5000  1
]