data_[Ca2Tc4Os2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tc  1.9000  1.3500  0.7417
  Os  2.2000  1.3000  0.6730
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2750]
_cell_length_b [2.9362]
_cell_length_c [4.9636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1924]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaTc2Os]
_chemical_formula_sum '[Ca2 Tc4 Os2]'
_cell_volume [137.6486]
_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  0.0016  0.5000  0.4737  1
  Tc  Tc1  2  0.0028  0.0000  0.9602  1
  Tc  Tc2  2  0.2173  0.5000  0.2266  1
  Os  Os3  2  0.2782  0.0000  0.8395  1
]