data_Ca2ZrB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   130.53
_cell_angle_beta   130.53
_cell_angle_gamma   72.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrB
_chemical_formula_sum   'Ca2 Zr1 B1'
_cell_volume   86.2
_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  Ca1  1  0.24  0.0  0.15  1.0
  Ca  Ca2  1  0.0  0.0  0.31  1.0
  Zr  Zr3  1  0.0  0.24  0.15  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ca2ZrB
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   5.34
_cell_angle_alpha   114.74
_cell_angle_beta   114.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrB
_chemical_formula_sum   'Ca2 Zr1 B1'
_cell_volume   86.2
_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  0.69  0.0  0.69  1.0
  Ca  Ca1  1  0.85  0.0  0.08  1.0
  Zr  Zr2  1  0.08  0.24  0.08  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ca Ca Zr B
Ca Ca Zr B 0 3 o o o 0 1 o o o 1 2 o o o 1 3 o o o 2 3 o o o 