data_BeP2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   7.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeP2Ir
_chemical_formula_sum   'Be1 P2 Ir1'
_cell_volume   53.61
_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
  P  P2  1  0.45  0.0  0.67  1.0
  P  P3  1  0.45  0.0  0.69  1.0
  Ir  Ir1  1  0.0  0.0  0.68  1.0

data_BeP2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.9
_cell_length_b   5.02
_cell_length_c   7.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeP2Ir
_chemical_formula_sum   'Be2 P4 Ir2'
_cell_volume   107.22
_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
  P  P1  2  0.05  0.5  0.31  1.0
  P  P2  2  0.05  0.5  0.33  1.0
  Ir  Ir3  2  0.0  0.0  0.32  1.0

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