data_[Ca4C4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  C  2.5500  0.7000  0.3000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.1695]
_cell_length_b [7.2317]
_cell_length_c [7.3529]
_cell_angle_alpha [77.7611]
_cell_angle_beta [76.9428]
_cell_angle_gamma [87.1786]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2C2Br]
_chemical_formula_sum '[Ca4 C4 Br2]'
_cell_volume [211.0666]
_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  0.1717  0.8881  0.2869  1.0
  Ca  Ca1  2  0.4892  0.6532  0.6735  1.0
  C  C2  2  0.0939  0.5682  0.4999  1.0
  C  C3  2  0.3659  0.0194  0.5584  1.0
  Br  Br4  2  0.2497  0.2633  0.9917  1.0
]