data_[Ca4B8Mo4O24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  B  2.0400  0.8500  0.4100
  Mo  2.1600  1.4500  0.7750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.4831]
_cell_length_b [9.2974]
_cell_length_c [6.1169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4836]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaB2MoO6]
_chemical_formula_sum '[Ca4 B8 Mo4 O24]'
_cell_volume [462.6160]
_cell_formula_units_Z [4]
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  4  0.0000  0.1105  0.2500  1
  B  B1  8  0.2146  0.4090  0.2184  1
  Mo  Mo2  4  0.0000  0.3110  0.7500  1
  O  O3  8  0.1087  0.3057  0.0935  1
  O  O4  8  0.1271  0.1308  0.6584  1
  O  O5  8  0.1802  0.4471  0.7163  1
]