data_[Ca2Sc1Os1O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  Os  2.2000  1.3000  0.6730
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.8411]
_cell_length_b [6.4602]
_cell_length_c [5.2302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2ScOsO8]
_chemical_formula_sum '[Ca2 Sc1 Os1 O8]'
_cell_volume [163.5513]
_cell_formula_units_Z [1]
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  0.5000  0.2484  0.5000  1
  Sc  Sc1  1  0.0000  0.5000  0.0000  1
  Os  Os2  1  0.0000  0.0000  0.0000  1
  O  O3  4  0.2154  0.2158  0.8628  1
  O  O4  2  0.2201  0.5000  0.3345  1
  O  O5  2  0.2226  0.0000  0.2920  1
]