data_[Ca4Mo4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mo  2.1600  1.4500  0.7750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7034]
_cell_length_b [7.9867]
_cell_length_c [5.5258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaMoO3]
_chemical_formula_sum '[Ca4 Mo4 O12]'
_cell_volume [251.7038]
_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  0.0474  0.2500  0.9906  1.0
  Mo  Mo1  4  0.0000  0.0000  0.5000  1.0
  O  O2  8  0.2043  0.5536  0.1930  1.0
  O  O3  4  0.0431  0.7500  0.5994  1.0
]