data_BeTeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   148.92
_cell_angle_beta   148.92
_cell_angle_gamma   44.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTeIr
_chemical_formula_sum   'Be1 Te1 Ir1'
_cell_volume   49.35
_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  0.07  1.0
  Te  Te2  1  0.0  0.0  0.09  1.0
  Ir  Ir1  1  0.0  0.0  0.96  1.0

data_BeTeIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   112.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeTeIr
_chemical_formula_sum   'Be2 Te2 Ir2'
_cell_volume   98.7
_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  0.07  0.0  0.07  1.0
  Te  Te1  2  0.09  0.0  0.09  1.0
  Ir  Ir2  2  0.46  0.5  0.96  1.0

Be Te Ir
Be Te Ir 0 1 o o o 0 2 o o - 1 2 o o - 