data_[Ca6Mo2O12]
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 [C2/m]
_cell_length_a [9.8304]
_cell_length_b [5.7890]
_cell_length_c [5.7040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5357]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3MoO6]
_chemical_formula_sum '[Ca6 Mo2 O12]'
_cell_volume [270.5719]
_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
[
  Ca  Ca0  4  0.2474  0.0000  0.7145  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  Mo  Mo2  2  0.0000  0.5000  0.5000  1.0
  O  O3  8  0.0718  0.2646  0.3460  1.0
  O  O4  4  0.2182  0.5000  0.8462  1.0
]