data_[Ca4Zr2Cr2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zr  1.3300  1.5500  0.8600
  Cr  1.6600  1.4000  0.9400
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.1072]
_cell_length_b [3.3452]
_cell_length_c [7.6812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9948]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca2ZrCr]
_chemical_formula_sum '[Ca4 Zr2 Cr2]'
_cell_volume [232.7336]
_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  0.0064  0.0000  0.0566  1
  Ca  Ca1  2  0.2305  0.0000  0.6924  1
  Zr  Zr2  2  0.2649  0.5000  0.3238  1
  Cr  Cr3  2  0.4982  0.0000  0.4272  1
]