data_[Ti5Cu1Os4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cu  1.9000  1.3500  0.8200
  Os  2.2000  1.3000  0.6730
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.0935]
_cell_length_b [3.0935]
_cell_length_c [15.4558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ti5CuOs4]
_chemical_formula_sum '[Ti5 Cu1 Os4]'
_cell_volume [147.9061]
_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
[
  Ti  Ti0  2  0.5000  0.5000  0.1005  1.0
  Ti  Ti1  2  0.5000  0.5000  0.2999  1.0
  Ti  Ti2  1  0.5000  0.5000  0.5000  1.0
  Cu  Cu3  1  0.0000  0.0000  0.0000  1.0
  Os  Os4  2  0.0000  0.0000  0.1980  1.0
  Os  Os5  2  0.0000  0.0000  0.3998  1.0
]