data_[Ca1La2Sc1Os1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Sc  1.3600  1.6000  0.8850
  Os  2.2000  1.3000  0.6730
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.6775]
_cell_length_b [5.6775]
_cell_length_c [5.2444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaLa2ScOs]
_chemical_formula_sum '[Ca1 La2 Sc1 Os1]'
_cell_volume [169.0474]
_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
[
  Ca  Ca0  1  0.5000  0.5000  0.5000  1
  La  La1  2  0.0000  0.5000  0.0000  1
  Sc  Sc2  1  0.0000  0.0000  0.5000  1
  Os  Os3  1  0.0000  0.0000  0.0000  1
]