data_Ca2LaP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01
_cell_length_b   7.96
_cell_length_c   7.96
_cell_angle_alpha   32.06
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaP
_chemical_formula_sum   'Ca2 La1 P1'
_cell_volume   134.76
_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  Ca0  1  0.0  0.0  0.72  1.0
  Ca  Ca1  1  0.0  0.0  0.64  1.0
  La  La2  1  0.0  0.0  0.87  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_Ca2LaP
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.4
_cell_length_b   4.01
_cell_length_c   7.96
_cell_angle_alpha   90.0
_cell_angle_beta   106.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca2LaP
_chemical_formula_sum   'Ca2 La1 P1'
_cell_volume   134.76
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Ca0  1  0.64  0.0  0.64  1.0
  Ca  Ca1  1  0.72  0.0  0.72  1.0
  La  La2  1  0.87  0.0  0.87  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Ca Ca La P
Ca Ca La P 0 1 o o o 0 2 o o o 2 3 o o + 