data_[Ba1Ca2Cr1Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Cr  1.6600  1.4000  0.9400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.4525]
_cell_length_b [8.4268]
_cell_length_c [6.6626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaCa2CrCl8]
_chemical_formula_sum '[Ba1 Ca2 Cr1 Cl8]'
_cell_volume [361.6719]
_cell_formula_units_Z [1]
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
[
  Ba  Ba0  1  0.0000  0.5000  0.0000  1
  Ca  Ca1  2  0.5000  0.2309  0.5000  1
  Cr  Cr2  1  0.0000  0.0000  0.0000  1
  Cl  Cl3  4  0.2166  0.2022  0.1632  1
  Cl  Cl4  2  0.2778  0.0000  0.6693  1
  Cl  Cl5  2  0.3003  0.5000  0.6528  1
]