data_[Ca2Zr2Br4]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.9727]
_cell_length_b [3.4284]
_cell_length_c [5.1455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8317]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaZrBr2]
_chemical_formula_sum '[Ca2 Zr2 Br4]'
_cell_volume [210.9148]
_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  0.4963  0.0000  0.5056  1
  Zr  Zr1  2  0.2356  0.5000  0.2105  1
  Br  Br2  2  0.0352  0.0000  0.0430  1
  Br  Br3  2  0.2329  0.0000  0.7409  1
]