data_[Ca2Mn4Mo2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mn  1.5500  1.4000  0.6483
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.7619]
_cell_length_b [2.9112]
_cell_length_c [5.2047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9561]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaMn2Mo]
_chemical_formula_sum '[Ca2 Mn4 Mo2]'
_cell_volume [140.7086]
_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  0.2514  0.0000  0.7587  1
  Mn  Mn1  2  0.0404  0.0000  0.0700  1
  Mn  Mn2  2  0.2508  0.5000  0.2581  1
  Mo  Mo3  2  0.4575  0.0000  0.4132  1
]