data_Ca3Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16
_cell_length_b   7.16
_cell_length_c   17.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Cr
_chemical_formula_sum   'Ca18 Cr6'
_cell_volume   756.48
_cell_formula_units_Z   6
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  0.08  0.26  1.0
  Ca  Ca1  1  0.32  0.16  0.26  1.0
  Ca  Ca2  1  0.68  0.16  0.26  1.0
  Ca  Ca3  1  0.58  0.12  0.79  1.0
  Ca  Ca4  1  0.26  0.04  0.79  1.0
  Ca  Ca5  1  0.9  0.04  0.79  1.0
  Ca  Ca6  1  0.58  0.11  0.12  1.0
  Ca  Ca7  1  0.81  0.04  0.12  1.0
  Ca  Ca8  1  0.35  0.04  0.12  1.0
  Ca  Ca9  1  0.58  0.11  0.4  1.0
  Ca  Ca10  1  0.81  0.04  0.4  1.0
  Ca  Ca11  1  0.35  0.04  0.4  1.0
  Ca  Ca12  1  0.0  0.09  0.93  1.0
  Ca  Ca13  1  0.77  0.15  0.93  1.0
  Ca  Ca14  1  0.23  0.15  0.93  1.0
  Ca  Ca15  1  0.0  0.09  0.65  1.0
  Ca  Ca16  1  0.77  0.15  0.65  1.0
  Ca  Ca17  1  0.23  0.15  0.65  1.0
  Cr  Cr18  1  0.0  0.0  0.26  1.0
  Cr  Cr19  1  0.0  0.0  0.79  1.0
  Cr  Cr20  1  0.58  0.07  0.61  1.0
  Cr  Cr21  1  0.58  0.07  0.97  1.0
  Cr  Cr22  1  0.0  0.13  0.08  1.0
  Cr  Cr23  1  0.0  0.13  0.44  1.0

data_Ca3Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.16
_cell_length_b   7.16
_cell_length_c   17.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Cr
_chemical_formula_sum   'Ca18 Cr6'
_cell_volume   756.48
_cell_formula_units_Z   6
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  0.08  0.26  1.0
  Ca  Ca1  1  0.0  0.09  0.65  1.0
  Ca  Ca2  1  0.0  0.09  0.93  1.0
  Ca  Ca3  1  0.23  0.15  0.65  1.0
  Ca  Ca4  1  0.23  0.15  0.93  1.0
  Ca  Ca5  1  0.26  0.04  0.79  1.0
  Ca  Ca6  1  0.32  0.16  0.26  1.0
  Ca  Ca7  1  0.35  0.04  0.12  1.0
  Ca  Ca8  1  0.35  0.04  0.4  1.0
  Ca  Ca9  1  0.58  0.11  0.12  1.0
  Ca  Ca10  1  0.58  0.11  0.4  1.0
  Ca  Ca11  1  0.58  0.12  0.79  1.0
  Ca  Ca12  1  0.68  0.16  0.26  1.0
  Ca  Ca13  1  0.77  0.15  0.65  1.0
  Ca  Ca14  1  0.77  0.15  0.93  1.0
  Ca  Ca15  1  0.81  0.04  0.12  1.0
  Ca  Ca16  1  0.81  0.04  0.4  1.0
  Ca  Ca17  1  0.9  0.04  0.79  1.0
  Cr  Cr18  1  0.0  0.0  0.26  1.0
  Cr  Cr19  1  0.0  0.0  0.79  1.0
  Cr  Cr20  1  0.0  0.13  0.08  1.0
  Cr  Cr21  1  0.0  0.13  0.44  1.0
  Cr  Cr22  1  0.58  0.07  0.61  1.0
  Cr  Cr23  1  0.58  0.07  0.97  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Cr Cr Cr Cr Cr Cr