data_CaBe2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   133.26
_cell_angle_beta   133.26
_cell_angle_gamma   68.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2P
_chemical_formula_sum   'Ca1 Be2 P1'
_cell_volume   62.45
_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
  Ca  Ca2  1  0.0  0.0  0.08  1.0
  Be  Be0  1  0.96  0.0  0.04  1.0
  Be  Be1  1  0.0  0.96  0.04  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_CaBe2P
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   124.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaBe2P
_chemical_formula_sum   'Ca2 Be4 P2'
_cell_volume   124.91
_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
  Ca  Ca0  2  0.0  0.0  0.08  1.0
  Be  Be1  4  0.02  0.98  0.08  1.0
  P  P2  2  0.0  0.0  0.0  1.0

Ca Be Be P