data_[Ca2As2Br2O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7148]
_cell_length_b [4.0519]
_cell_length_c [7.1574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8778]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaAsBrO2]
_chemical_formula_sum '[Ca2 As2 Br2 O4]'
_cell_volume [188.2081]
_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  0.1869  0.2500  0.9298  1
  As  As1  2  0.1353  0.2500  0.4097  1
  Br  Br2  2  0.4391  0.7500  0.2049  1
  O  O3  2  0.0187  0.7500  0.8374  1
  O  O4  2  0.0438  0.7500  0.4243  1
]