data_[Ca2Y4Os2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  Os  2.2000  1.3000  0.6730
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.5305]
_cell_length_b [5.0877]
_cell_length_c [12.1779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CaY2Os]
_chemical_formula_sum '[Ca2 Y4 Os2]'
_cell_volume [218.7438]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.5617  1
  Y  Y1  2  0.0000  0.0000  0.9319  1
  Y  Y2  2  0.0000  0.5000  0.7486  1
  Os  Os3  2  0.0000  0.5000  0.2579  1
]