data_[Ca2Sb4Mo2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sb  2.0500  1.4500  0.8300
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.5134]
_cell_length_b [3.7430]
_cell_length_c [7.0592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6268]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaSb2Mo]
_chemical_formula_sum '[Ca2 Sb4 Mo2]'
_cell_volume [199.2978]
_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  2  0.4659  0.0000  0.4885  1
  Sb  Sb1  2  0.0510  0.0000  0.1889  1
  Sb  Sb2  2  0.2942  0.0000  0.7999  1
  Mo  Mo3  2  0.1889  0.5000  0.0227  1
]