data_[Ca1Fe2Mo1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Fe  1.8300  1.4000  0.8525
  Mo  2.1600  1.4500  0.7750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3040]
_cell_length_b [5.3427]
_cell_length_c [5.7377]
_cell_angle_alpha [116.7186]
_cell_angle_beta [90.5679]
_cell_angle_gamma [118.6167]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaFe2MoO6]
_chemical_formula_sum '[Ca1 Fe2 Mo1 O6]'
_cell_volume [122.1162]
_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  0.8088  0.5988  0.4048  1.0
  Fe  Fe1  1  0.0250  0.0411  0.0483  1.0
  Fe  Fe2  1  0.5263  0.0435  0.5693  1.0
  Mo  Mo3  1  0.3223  0.6312  0.9540  1.0
  O  O4  1  0.1627  0.8742  0.2378  1.0
  O  O5  1  0.2113  0.8257  0.7669  1.0
  O  O6  1  0.3620  0.5061  0.2326  1.0
  O  O7  1  0.5870  0.5395  0.7711  1.0
  O  O8  1  0.7236  0.0827  0.2257  1.0
  O  O9  1  0.9328  0.1804  0.7744  1.0
]