data_[Ba1Ca1Co2F8]
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
  Co  1.8800  1.3500  0.7683
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.1777]
_cell_length_b [5.3617]
_cell_length_c [8.4626]
_cell_angle_alpha [84.2729]
_cell_angle_beta [89.5310]
_cell_angle_gamma [81.5920]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaCaCo2F8]
_chemical_formula_sum '[Ba1 Ca1 Co2 F8]'
_cell_volume [186.5818]
_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  0.0000  0.5000  1.0
  Ca  Ca1  1  0.0000  0.0000  0.0000  1.0
  Co  Co2  2  0.4419  0.4533  0.1925  1.0
  F  F3  2  0.0780  0.7102  0.8080  1.0
  F  F4  2  0.1298  0.7558  0.2388  1.0
  F  F5  2  0.4367  0.2627  0.9909  1.0
  F  F6  2  0.4430  0.2739  0.4086  1.0
]