data_[Ca4P4Os2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  P  2.1900  1.0000  0.5500
  Os  2.2000  1.3000  0.6730
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.2862]
_cell_length_b [6.2862]
_cell_length_c [4.5679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ca2P2Os]
_chemical_formula_sum '[Ca4 P4 Os2]'
_cell_volume [180.5031]
_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  0.1799  0.6799  0.5000  1
  P  P1  4  0.1326  0.3674  0.0000  1
  Os  Os2  2  0.0000  0.0000  0.0000  1
]