data_[Ca4Cr2Mo2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cr  1.6600  1.4000  0.9400
  Mo  2.1600  1.4500  0.7750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4224]
_cell_length_b [5.5914]
_cell_length_c [9.5109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8357]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2CrMoO6]
_chemical_formula_sum '[Ca4 Cr2 Mo2 O12]'
_cell_volume [236.6797]
_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  0.2407  0.0490  0.2510  1.0
  Cr  Cr1  2  0.5000  0.0000  0.0000  1.0
  Mo  Mo2  2  0.0000  0.0000  0.5000  1.0
  O  O3  4  0.1512  0.2058  0.9478  1.0
  O  O4  4  0.2448  0.7025  0.9561  1.0
  O  O5  4  0.3410  0.0340  0.7500  1.0
]