data_BeCrCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   131.46
_cell_angle_beta   131.46
_cell_angle_gamma   71.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCrCu2
_chemical_formula_sum   'Be1 Cr1 Cu2'
_cell_volume   47.24
_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  0.0  0.0  1.0
  Cr  Cr1  1  0.81  0.0  0.8  1.0
  Cu  Cu2  1  0.0  0.0  0.59  1.0
  Cu  Cu3  1  0.0  0.81  0.8  1.0

data_BeCrCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   3.63
_cell_length_c   4.41
_cell_angle_alpha   114.27
_cell_angle_beta   114.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCrCu2
_chemical_formula_sum   'Be1 Cr1 Cu2'
_cell_volume   47.24
_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  0.0  0.0  1.0
  Cr  Cr1  1  0.2  0.0  0.02  1.0
  Cu  Cu2  1  0.02  0.81  0.02  1.0
  Cu  Cu3  1  0.41  0.0  0.41  1.0

Be Cr Cu Cu