data_[Ca1Cu1Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.8848]
_cell_length_b [4.0592]
_cell_length_c [6.9877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5402]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaCuBr4]
_chemical_formula_sum '[Ca1 Cu1 Br4]'
_cell_volume [194.3721]
_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
[
  Ca  Ca0  1  0.5000  0.5000  0.0000  1.0
  Cu  Cu1  1  0.0000  0.0000  0.0000  1.0
  Br  Br2  2  0.1260  0.5000  0.7838  1.0
  Br  Br3  2  0.3165  0.0000  0.2209  1.0
]