data_[Ca2P2Os4]
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 [Cm]
_cell_length_a [9.7285]
_cell_length_b [2.9761]
_cell_length_c [5.4916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2712]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaPOs2]
_chemical_formula_sum '[Ca2 P2 Os4]'
_cell_volume [148.1653]
_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  0.2526  0.0000  0.7214  1
  P  P1  2  0.4615  0.0000  0.4195  1
  Os  Os2  2  0.0297  0.0000  0.1494  1
  Os  Os3  2  0.2562  0.5000  0.2096  1
]