data_[Ba2Mo2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mo  2.1600  1.4500  0.7750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.8089]
_cell_length_b [5.9970]
_cell_length_c [7.7095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2285]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaMoO4]
_chemical_formula_sum '[Ba2 Mo2 O8]'
_cell_volume [221.0239]
_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
[
  Ba  Ba0  2  0.1742  0.2500  0.3218  1.0
  Mo  Mo1  2  0.4138  0.2500  0.7869  1.0
  O  O2  4  0.2928  0.0076  0.6582  1.0
  O  O3  2  0.2165  0.7500  0.2185  1.0
  O  O4  2  0.3333  0.2500  0.0074  1.0
]