data_[Ca4Co4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Co  1.8800  1.3500  0.7683
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.7886]
_cell_length_b [3.9198]
_cell_length_c [12.0179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3002]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaCoBr]
_chemical_formula_sum '[Ca4 Co4 Br4]'
_cell_volume [313.5941]
_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  2  0.1774  0.5000  0.6475  1
  Ca  Ca1  2  0.3071  0.5000  0.0212  1
  Co  Co2  2  0.0756  0.0000  0.8343  1
  Co  Co3  2  0.4090  0.0000  0.8344  1
  Br  Br4  2  0.0253  0.5000  0.1699  1
  Br  Br5  2  0.2924  0.0000  0.4988  1
]