data_[Ca1Sc2Mo1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  Mo  2.1600  1.4500  0.7750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4574]
_cell_length_b [5.4624]
_cell_length_c [5.7837]
_cell_angle_alpha [90.3442]
_cell_angle_beta [117.4857]
_cell_angle_gamma [119.4606]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaSc2MoO6]
_chemical_formula_sum '[Ca1 Sc2 Mo1 O6]'
_cell_volume [126.9739]
_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  0.3962  0.1964  0.5998  1.0
  Sc  Sc1  1  0.9509  0.4722  0.4277  1.0
  Sc  Sc2  1  0.9635  0.9857  0.9524  1.0
  Mo  Mo3  1  0.3601  0.6753  0.0449  1.0
  O  O4  1  0.1348  0.8484  0.7627  1.0
  O  O5  1  0.1614  0.7628  0.2376  1.0
  O  O6  1  0.4727  0.6285  0.7594  1.0
  O  O7  1  0.4807  0.4033  0.2369  1.0
  O  O8  1  0.8526  0.0878  0.2415  1.0
  O  O9  1  0.9038  0.2780  0.7523  1.0
]