data_[Ca2Fe2Os2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Fe  1.8300  1.4000  0.8525
  Os  2.2000  1.3000  0.6730
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.9844]
_cell_length_b [4.3384]
_cell_length_c [5.6003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4728]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CaFeOs]
_chemical_formula_sum '[Ca2 Fe2 Os2]'
_cell_volume [114.8623]
_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  1  0.3129  0.5000  0.4278  1
  Ca  Ca1  1  0.8029  0.0000  0.3561  1
  Fe  Fe2  1  0.6685  0.0000  0.8279  1
  Fe  Fe3  1  0.9159  0.5000  0.8621  1
  Os  Os4  1  0.1955  0.0000  0.9255  1
  Os  Os5  1  0.4733  0.5000  0.9617  1
]