data_[Ca2Co2Mo2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Co  1.8800  1.3500  0.7683
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.1498]
_cell_length_b [4.2137]
_cell_length_c [7.2270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [CaCoMo]
_chemical_formula_sum '[Ca2 Co2 Mo2]'
_cell_volume [126.3707]
_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  1  0.0000  0.0000  0.0023  1
  Ca  Ca1  1  0.5000  0.5000  0.6776  1
  Co  Co2  1  0.5000  0.0000  0.3198  1
  Co  Co3  1  0.5000  0.5000  0.1555  1
  Mo  Mo4  1  0.0000  0.0000  0.4989  1
  Mo  Mo5  1  0.0000  0.5000  0.3176  1
]