data_[Be1Cu1Br3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.5196]
_cell_length_b [6.0508]
_cell_length_c [18.5540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [95.3706]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BeCuBr3]
_chemical_formula_sum '[Be1 Cu1 Br3]'
_cell_volume [505.1660]
_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
[
  Be  Be0  1  0.4110  0.7596  0.4996  1
  Cu  Cu1  1  0.4272  0.3550  0.5039  1
  Br  Br2  1  0.2328  0.5872  0.4094  1
  Br  Br3  1  0.3511  0.6077  0.6010  1
  Br  Br4  1  0.7032  0.0518  0.4861  1
]