data_MnBeCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.44
_cell_length_b   2.44
_cell_length_c   7.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBeCu2
_chemical_formula_sum   'Mn1 Be1 Cu2'
_cell_volume   44.25
_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
  Mn  Mn3  1  0.0  0.0  0.94  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.41  0.0  0.8  1.0
  Cu  Cu2  1  0.41  0.0  0.08  1.0

data_MnBeCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.44
_cell_length_b   2.44
_cell_length_c   7.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBeCu2
_chemical_formula_sum   'Mn1 Be1 Cu2'
_cell_volume   44.25
_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
  Mn  Mn0  1  0.0  0.0  0.94  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.41  0.0  0.08  1.0
  Cu  Cu3  1  0.41  0.0  0.8  1.0

Mn Be Cu Cu
Mn Be Cu Cu 0 1 o o + 0 2 o o o 0 2 - o o 1 3 o o o 