data_[Ca6Os2C8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Os  2.2000  1.3000  0.6730
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.0638]
_cell_length_b [13.2094]
_cell_length_c [4.5356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Ca3OsC4]
_chemical_formula_sum '[Ca6 Os2 C8]'
_cell_volume [243.4745]
_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  4  0.0000  0.1788  0.9941  1.0
  Ca  Ca1  2  0.0000  0.0000  0.5257  1.0
  Os  Os2  2  0.0000  0.5000  0.5358  1.0
  C  C3  4  0.0000  0.3688  0.1313  1.0
  C  C4  4  0.0000  0.3969  0.8437  1.0
]