data_[Ca2Zn2Mo4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.3893]
_cell_length_b [5.0162]
_cell_length_c [9.0842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CaZnMo2]
_chemical_formula_sum '[Ca2 Zn2 Mo4]'
_cell_volume [154.4443]
_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  0.0000  0.5000  0.2569  1
  Zn  Zn1  2  0.0000  0.0000  0.4812  1
  Mo  Mo2  2  0.0000  0.0000  0.0344  1
  Mo  Mo3  2  0.0000  0.5000  0.7274  1
]