data_BeCrCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   4.42
_cell_angle_alpha   131.59
_cell_angle_beta   131.59
_cell_angle_gamma   70.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCrCu2
_chemical_formula_sum   'Be1 Cr1 Cu2'
_cell_volume   47.19
_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  0.0  0.0  0.6  1.0
  Cu  Cu2  1  0.0  0.81  0.8  1.0
  Cu  Cu3  1  0.81  0.0  0.8  1.0

data_BeCrCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   4.42
_cell_angle_alpha   90.0
_cell_angle_beta   125.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeCrCu2
_chemical_formula_sum   'Be2 Cr2 Cu4'
_cell_volume   94.37
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Cr  Cr1  2  0.0  0.0  0.6  1.0
  Cu  Cu2  4  0.09  0.09  0.99  1.0

Be Cr Cu Cu