data_[Ca2Zr2Os2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zr  1.3300  1.5500  0.8600
  Os  2.2000  1.3000  0.6730
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.3205]
_cell_length_b [3.3205]
_cell_length_c [12.9561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CaZrOs]
_chemical_formula_sum '[Ca2 Zr2 Os2]'
_cell_volume [142.8476]
_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  0.0000  0.0000  0.4449  1
  Ca  Ca1  1  0.5000  0.5000  0.1861  1
  Zr  Zr2  1  0.0000  0.0000  0.7044  1
  Zr  Zr3  1  0.0000  0.0000  0.9599  1
  Os  Os4  1  0.5000  0.5000  0.5963  1
  Os  Os5  1  0.5000  0.5000  0.8472  1
]