data_BeCd2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   8.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCd2P
_chemical_formula_sum   'Be1 Cd2 P1'
_cell_volume   69.67
_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
  Cd  Cd1  1  0.04  0.0  0.78  1.0
  Cd  Cd2  1  0.04  0.0  0.35  1.0
  P  P3  1  0.0  0.0  0.06  1.0

data_BeCd2P
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   8.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BeCd2P
_chemical_formula_sum   'Be1 Cd2 P1'
_cell_volume   69.69
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Cd  Cd1  1  0.04  0.0  0.35  1.0
  Cd  Cd2  1  0.04  0.0  0.78  1.0
  P  P3  1  0.0  0.0  0.06  1.0

Be Cd Cd P
Be Cd Cd P 0 3 o o o 0 1 o o - 0 2 o o o 2 3 o o o 2 2 o + o 2 2 + o o 