data_[Ba1Mo1P2O8]
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
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9743]
_cell_length_b [5.0024]
_cell_length_c [7.9784]
_cell_angle_alpha [86.2991]
_cell_angle_beta [86.8154]
_cell_angle_gamma [64.6484]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaMo(PO4)2]
_chemical_formula_sum '[Ba1 Mo1 P2 O8]'
_cell_volume [178.9525]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.0000  1.0
  Mo  Mo1  1  0.0000  0.0000  0.5000  1.0
  P  P2  2  0.3639  0.3679  0.2881  1.0
  O  O3  2  0.2253  0.2405  0.4323  1.0
  O  O4  2  0.2426  0.7072  0.3095  1.0
  O  O5  2  0.2899  0.7800  0.6883  1.0
  O  O6  2  0.3071  0.3130  0.1106  1.0
]