data_MnBe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   4.61
_cell_angle_alpha   144.7
_cell_angle_beta   130.8
_cell_angle_gamma   61.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBe2Ir
_chemical_formula_sum   'Mn1 Be2 Ir1'
_cell_volume   42.51
_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  0.01  1.0
  Be  Be0  1  0.4  0.0  0.09  1.0
  Be  Be1  1  0.0  0.0  0.87  1.0
  Ir  Ir2  1  0.4  0.0  0.9  1.0

data_MnBe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   3.84
_cell_length_c   4.61
_cell_angle_alpha   114.6
_cell_angle_beta   107.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBe2Ir
_chemical_formula_sum   'Mn1 Be2 Ir1'
_cell_volume   42.51
_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  0.01  0.01  1.0
  Be  Be1  1  0.0  0.09  0.69  1.0
  Be  Be2  1  0.0  0.87  0.87  1.0
  Ir  Ir3  1  0.0  0.9  0.5  1.0

Mn Be Be Ir
Mn Be Be Ir 0 2 o o - 1 3 o o - 