data_BeCoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   6.8
_cell_angle_alpha   90.73
_cell_angle_beta   90.73
_cell_angle_gamma   53.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCoBr2
_chemical_formula_sum   'Be1 Co1 Br2'
_cell_volume   82.37
_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  0.95  0.0  0.98  1.0
  Co  Co3  1  0.98  0.0  0.17  1.0
  Br  Br1  1  0.21  0.0  0.72  1.0
  Br  Br2  1  0.1  0.0  0.33  1.0

data_BeCoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   3.88
_cell_length_c   6.8
_cell_angle_alpha   90.73
_cell_angle_beta   90.0
_cell_angle_gamma   116.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCoBr2
_chemical_formula_sum   'Be1 Co1 Br2'
_cell_volume   82.37
_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  0.0  0.05  0.02  1.0
  Co  Co1  1  0.0  0.02  0.83  1.0
  Br  Br2  1  0.0  0.79  0.28  1.0
  Br  Br3  1  0.0  0.9  0.67  1.0

Be Co Br Br
Be Co Br Br 0 1 o o + 0 2 + o o 1 3 + o o 