data_[Ca4Cr12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cr  1.6600  1.4000  0.9400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5247]
_cell_length_b [6.1680]
_cell_length_c [5.7820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaCr3]
_chemical_formula_sum '[Ca4 Cr12]'
_cell_volume [268.3556]
_cell_formula_units_Z [4]
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  4  0.0318  0.2500  0.3806  1
  Cr  Cr1  8  0.1663  0.0801  0.9019  1
  Cr  Cr2  4  0.1070  0.7500  0.1310  1
]