data_[Ca1Y2Mo1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  Mo  2.1600  1.4500  0.7750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6870]
_cell_length_b [5.6993]
_cell_length_c [5.9694]
_cell_angle_alpha [117.7934]
_cell_angle_beta [90.2721]
_cell_angle_gamma [119.5318]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaY2MoO6]
_chemical_formula_sum '[Ca1 Y2 Mo1 O6]'
_cell_volume [141.8390]
_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
[
  Ca  Ca0  1  0.8080  0.6139  0.4167  1.0
  Y  Y1  1  0.0207  0.0482  0.0652  1.0
  Y  Y2  1  0.5322  0.0585  0.5844  1.0
  Mo  Mo3  1  0.3232  0.6401  0.9571  1.0
  O  O4  1  0.1310  0.8179  0.2262  1.0
  O  O5  1  0.2168  0.8039  0.7572  1.0
  O  O6  1  0.4065  0.5437  0.2331  1.0
  O  O7  1  0.5849  0.5365  0.7576  1.0
  O  O8  1  0.6951  0.1073  0.2374  1.0
  O  O9  1  0.9431  0.1533  0.7499  1.0
]