data_[Ca1Yb1H2Br2O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Yb  1.1000  1.7500  1.0840
  H  2.2000  0.2500  0.0000
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.8818]
_cell_length_b [3.8818]
_cell_length_c [10.3621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CaYbH2(BrO)2]
_chemical_formula_sum '[Ca1 Yb1 H2 Br2 O2]'
_cell_volume [135.2206]
_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  1  0.0000  0.0000  0.4946  1
  Yb  Yb1  1  0.3333  0.6667  0.9919  1
  H  H2  1  0.6667  0.3333  0.3370  1
  H  H3  1  0.6667  0.3333  0.8390  1
  Br  Br4  1  0.0000  0.0000  0.1816  1
  Br  Br5  1  0.3333  0.6667  0.6870  1
  O  O6  1  0.6667  0.3333  0.4317  1
  O  O7  1  0.6667  0.3333  0.9336  1
]