data_[Ca4In2Mo2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.7683]
_cell_length_b [3.1783]
_cell_length_c [5.6952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca2InMo]
_chemical_formula_sum '[Ca4 In2 Mo2]'
_cell_volume [204.0047]
_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  0.0264  0.0000  0.0647  1
  Ca  Ca1  2  0.2255  0.0000  0.6906  1
  In  In2  2  0.4665  0.0000  0.5227  1
  Mo  Mo3  2  0.2816  0.5000  0.2220  1
]