data_BeMo2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   97.14
_cell_angle_beta   97.14
_cell_angle_gamma   40.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeMo2Se
_chemical_formula_sum   'Be1 Mo2 Se1'
_cell_volume   59.73
_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
  Mo  Mo1  1  0.68  0.0  0.47  1.0
  Mo  Mo2  1  0.2  0.0  0.01  1.0
  Se  Se3  1  0.94  0.0  0.24  1.0

data_BeMo2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   97.14
_cell_angle_beta   90.0
_cell_angle_gamma   110.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeMo2Se
_chemical_formula_sum   'Be1 Mo2 Se1'
_cell_volume   59.73
_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
  Mo  Mo1  1  0.0  0.32  0.53  1.0
  Mo  Mo2  1  0.0  0.8  0.99  1.0
  Se  Se3  1  0.0  0.06  0.76  1.0

Be Mo Mo Se
Be Mo Mo Se 0 2 o o o 0 3 - o o 1 3 o o o 